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ANALYTICONDISCOVERY-ZINC05415630

 MMsINC code: MMs00037333
Type: Neutral
Formula: C23H32N6O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)NC1CCCCC1)C(=O)c1cccnc1
InChI:   InChI=1/C23H32N6O4/c30-20-18(9-5-11-25-20)27-21(31)19-15-28(23(33)26-17-7-2-1-3-8-17)12-13-29(19)22(32)16-6-4-10-24-14-16/h4,6,10,14,17-19H,1-3,5,7-9,11-13,15H2,(H,25,30)(H,26,33)(H,27,31)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.547 g/mol  logS: -2.59218  SlogP: 0.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531739  Sterimol/B1: 2.89082  Sterimol/B2: 3.61555  Sterimol/B3: 4.68518
  Sterimol/B4: 11.1312  Sterimol/L: 17.5613 
 
 Surface and Volume Properties
  Accessible surface: 723.757  Positive charged surface: 545.864  Negative charged surface: 177.893  Volume: 427
  Hydrophobic surface: 571.873  Hydrophilic surface: 151.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.