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CHEMDIV-ZINC07003928

 MMsINC code: MMs01070223
Type: Ionized
Formula: C23H30N5O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC
InChI:   InChI=1/C23H29N5O2/c1-4-18-5-7-19(8-6-18)28-22-21(17(3)26-28)20(15-16(2)25-22)23(29)24-9-10-27-11-13-30-14-12-27/h5-8,15H,4,9-14H2,1-3H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -5.29142  SlogP: 1.24461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277428  Sterimol/B1: 2.79045  Sterimol/B2: 4.5814  Sterimol/B3: 5.00912
  Sterimol/B4: 6.12192  Sterimol/L: 22.7692 
 
 Surface and Volume Properties
  Accessible surface: 739.702  Positive charged surface: 542.859  Negative charged surface: 191.719  Volume: 413.625
  Hydrophobic surface: 633.797  Hydrophilic surface: 105.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01070222
CHEMDIV-ZINC07003928