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NCID-ZINC05106201

 MMsINC code: MMs02442342
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C1N(CC2C1=NC1=C(CN(C(C)(C)C)C1=O)C2c1ccccc1)C(C)(C)C
InChI:   InChI=1/C23H29N3O2/c1-22(2,3)25-12-15-17(14-10-8-7-9-11-14)16-13-26(23(4,5)6)21(28)19(16)24-18(15)20(25)27/h7-11,15,17H,12-13H2,1-6H3/t15-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=114.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.60097  SlogP: 3.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842666  Sterimol/B1: 3.00377  Sterimol/B2: 4.55539  Sterimol/B3: 4.98161
  Sterimol/B4: 7.16807  Sterimol/L: 16.0697 
 
 Surface and Volume Properties
  Accessible surface: 640.854  Positive charged surface: 413.765  Negative charged surface: 227.089  Volume: 384.5
  Hydrophobic surface: 458.27  Hydrophilic surface: 182.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.