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CHEMDIV-ZINC06939755

 MMsINC code: MMs01065776
Type: Neutral
Formula: C22H27N5O
SMILES:   O=C(N1CCN(CC1)CCC)c1cnn(c1-n1cccc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H27N5O/c1-3-10-24-13-15-26(16-14-24)22(28)20-17-23-27(19-8-6-18(2)7-9-19)21(20)25-11-4-5-12-25/h4-9,11-12,17H,3,10,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -3.10091  SlogP: 3.13922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688694  Sterimol/B1: 2.2036  Sterimol/B2: 3.99474  Sterimol/B3: 5.59969
  Sterimol/B4: 5.94591  Sterimol/L: 20.2044 
 
 Surface and Volume Properties
  Accessible surface: 657.484  Positive charged surface: 448.466  Negative charged surface: 209.018  Volume: 380.5
  Hydrophobic surface: 569.99  Hydrophilic surface: 87.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01065777
CHEMDIV-ZINC06939755