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PUBCHEM-ZINC06272917

 MMsINC code: MMs03651781
Type: Neutral
Formula: C21H26N4O2
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C21H26N4O2/c1-13-6-8-15(9-7-13)24-20(26)19-12-27-21(25-19)17(22)10-14-11-23-18-5-3-2-4-16(14)18/h2-5,11-13,15,17,23H,6-10,22H2,1H3,(H,24,26)/t13-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -4.10083  SlogP: 3.80237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390722  Sterimol/B1: 2.16165  Sterimol/B2: 3.23585  Sterimol/B3: 4.41646
  Sterimol/B4: 8.67625  Sterimol/L: 18.3701 
 
 Surface and Volume Properties
  Accessible surface: 661.365  Positive charged surface: 429.627  Negative charged surface: 228.73  Volume: 363.5
  Hydrophobic surface: 500.628  Hydrophilic surface: 160.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.