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CHEMDIV-ZINC04034669

 MMsINC code: MMs00923318
Type: Neutral
Formula: C25H32N4O2
SMILES:   o1nc(c2CC(CCc12)C(C)(C)C)C(=O)Nc1c(n(nc1C)Cc1ccccc1C)C
InChI:   InChI=1/C25H32N4O2/c1-15-9-7-8-10-18(15)14-29-17(3)22(16(2)27-29)26-24(30)23-20-13-19(25(4,5)6)11-12-21(20)31-28-23/h7-10,19H,11-14H2,1-6H3,(H,26,30)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=146.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -6.50248  SlogP: 5.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061381  Sterimol/B1: 2.32629  Sterimol/B2: 4.06694  Sterimol/B3: 4.38709
  Sterimol/B4: 7.11151  Sterimol/L: 19.9956 
 
 Surface and Volume Properties
  Accessible surface: 719.41  Positive charged surface: 459.786  Negative charged surface: 259.624  Volume: 423.125
  Hydrophobic surface: 590.892  Hydrophilic surface: 128.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.