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ANALYTICONDISCOVERY-ZINC05433794

 MMsINC code: MMs00037625
Type: Neutral
Formula: C23H25N5O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)c1ccccc1
InChI:   InChI=1/C23H25N5O4/c29-20-18(9-5-11-25-20)26-21(30)19-15-27(22(31)17-8-4-10-24-14-17)12-13-28(19)23(32)16-6-2-1-3-7-16/h1-4,6-8,10,14,18-19H,5,9,11-13,15H2,(H,25,29)(H,26,30)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.484 g/mol  logS: -3.04772  SlogP: 0.4432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959299  Sterimol/B1: 3.37632  Sterimol/B2: 3.57561  Sterimol/B3: 4.14226
  Sterimol/B4: 9.74582  Sterimol/L: 15.788 
 
 Surface and Volume Properties
  Accessible surface: 691.998  Positive charged surface: 490.141  Negative charged surface: 201.857  Volume: 400.5
  Hydrophobic surface: 546.228  Hydrophilic surface: 145.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.