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CHEMDIV-ZINC04938795

 MMsINC code: MMs00971570
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCN(CCCC)CC)cccc2)C
InChI:   InChI=1/C22H30N4O2/c1-5-7-13-26(6-2)14-12-23-21(27)19-15-17-20(24(19)3)16-10-8-9-11-18(16)25(4)22(17)28/h8-11,15H,5-7,12-14H2,1-4H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.90414  SlogP: 3.4931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461023  Sterimol/B1: 2.6315  Sterimol/B2: 2.63981  Sterimol/B3: 5.65131
  Sterimol/B4: 6.76526  Sterimol/L: 20.8429 
 
 Surface and Volume Properties
  Accessible surface: 696.988  Positive charged surface: 499.95  Negative charged surface: 197.038  Volume: 389
  Hydrophobic surface: 562.058  Hydrophilic surface: 134.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00971571
CHEMDIV-ZINC04938795