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CHEMDIV-ZINC06917914

 MMsINC code: MMs01062084
Type: Neutral
Formula: C21H30N4O
SMILES:   O=C(NCCN1CCCCC1C)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C21H30N4O/c1-4-17-18(5-2)24-20-14-16(9-10-19(20)23-17)21(26)22-11-13-25-12-7-6-8-15(25)3/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,22,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -2.83978  SlogP: 3.35874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346216  Sterimol/B1: 2.03097  Sterimol/B2: 2.83892  Sterimol/B3: 5.44901
  Sterimol/B4: 5.49873  Sterimol/L: 20.4659 
 
 Surface and Volume Properties
  Accessible surface: 673.721  Positive charged surface: 480.228  Negative charged surface: 193.493  Volume: 367.875
  Hydrophobic surface: 535.53  Hydrophilic surface: 138.191
 
 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


MMs01062085
CHEMDIV-ZINC06917914