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IBS-ZINC02430411

 MMsINC code: MMs01861566
Type: Neutral
Formula: C24H31N5O2
SMILES:   O(CC(=O)Nc1cc2nc(n(c2cc1)C)CCN1CCN(CC1)C)c1cc(ccc1)C
InChI:   InChI=1/C24H31N5O2/c1-18-5-4-6-20(15-18)31-17-24(30)25-19-7-8-22-21(16-19)26-23(28(22)3)9-10-29-13-11-27(2)12-14-29/h4-8,15-16H,9-14,17H2,1-3H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -4.03079  SlogP: 3.04829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198761  Sterimol/B1: 2.16598  Sterimol/B2: 3.12605  Sterimol/B3: 3.86881
  Sterimol/B4: 10.1266  Sterimol/L: 23.2832 
 
 Surface and Volume Properties
  Accessible surface: 770.018  Positive charged surface: 583.938  Negative charged surface: 186.081  Volume: 423.75
  Hydrophobic surface: 688.571  Hydrophilic surface: 81.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01861567
IBS-ZINC02430411