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IBS-ZINC04817324

 MMsINC code: MMs01898473
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1cc(N2CCN(CC2C)c2ncnc3c2[nH]c2c3cc(OC)cc2)ccc1
InChI:   InChI=1/C23H25N5O2/c1-15-13-27(9-10-28(15)16-5-4-6-17(11-16)29-2)23-22-21(24-14-25-23)19-12-18(30-3)7-8-20(19)26-22/h4-8,11-12,14-15,26H,9-10,13H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.93035  SlogP: 3.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357514  Sterimol/B1: 3.02489  Sterimol/B2: 3.64577  Sterimol/B3: 4.52494
  Sterimol/B4: 7.53917  Sterimol/L: 20.721 
 
 Surface and Volume Properties
  Accessible surface: 683.806  Positive charged surface: 505.677  Negative charged surface: 172.179  Volume: 389.625
  Hydrophobic surface: 552.96  Hydrophilic surface: 130.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.