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IBS-ZINC02327479

 MMsINC code: MMs01833426
Type: Neutral
Formula: C21H27N5O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(N4CCNCC4)c3oc1nc2CCC
InChI:   InChI=1/C21H27N5O2/c1-4-5-15-14-11-27-21(2,3)10-13(14)16-17-18(28-20(16)25-15)19(24-12-23-17)26-8-6-22-7-9-26/h12,22H,4-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=147.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -5.19423  SlogP: 3.25074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449028  Sterimol/B1: 2.32718  Sterimol/B2: 2.84006  Sterimol/B3: 3.74626
  Sterimol/B4: 10.1858  Sterimol/L: 16.0218 
 
 Surface and Volume Properties
  Accessible surface: 642.115  Positive charged surface: 516.281  Negative charged surface: 120.663  Volume: 367.375
  Hydrophobic surface: 430.709  Hydrophilic surface: 211.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01833427
IBS-ZINC02327479