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CHEMDIV-ZINC06737895

 MMsINC code: MMs01006165
Type: Neutral
Formula: C24H27N3O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCCC)cc2N1CCC(CC1)C
InChI:   InChI=1/C24H27N3O2/c1-3-4-11-25-18-14-19(27-12-9-15(2)10-13-27)22-21-20(18)23(28)16-7-5-6-8-17(16)24(21)29-26-22/h5-8,14-15,25H,3-4,9-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=179.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -6.73784  SlogP: 5.4875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048562  Sterimol/B1: 2.12694  Sterimol/B2: 3.62036  Sterimol/B3: 3.62511
  Sterimol/B4: 12.3802  Sterimol/L: 17.5318 
 
 Surface and Volume Properties
  Accessible surface: 679.035  Positive charged surface: 467.815  Negative charged surface: 205.684  Volume: 384
  Hydrophobic surface: 551.161  Hydrophilic surface: 127.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.