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CHEMDIV-ZINC04935774

 MMsINC code: MMs00970748
Type: Neutral
Formula: C24H31N5O
SMILES:   O=C(NCCN1CCCC1)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C
InChI:   InChI=1/C24H31N5O/c1-17-21(11-12-22(30)25-13-16-28-14-7-8-15-28)19(3)29-24(26-17)23(18(2)27-29)20-9-5-4-6-10-20/h4-6,9-10H,7-8,11-16H2,1-3H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.546 g/mol  logS: -4.3528  SlogP: 4.18772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450098  Sterimol/B1: 2.42231  Sterimol/B2: 2.77063  Sterimol/B3: 5.72928
  Sterimol/B4: 7.12747  Sterimol/L: 21.935 
 
 Surface and Volume Properties
  Accessible surface: 755.521  Positive charged surface: 519.909  Negative charged surface: 235.612  Volume: 418.625
  Hydrophobic surface: 680.276  Hydrophilic surface: 75.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00970749
CHEMDIV-ZINC04935774