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PUBCHEM-ZINC05106201

 MMsINC code: MMs03200689
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-/m1/s1

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Potential Energy
Epot(MMFF94)=114.148 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: 0.0849695  Sterimol/B1: 2.98378  Sterimol/B2: 4.59539  Sterimol/B3: 4.71259
  Sterimol/B4: 7.44138  Sterimol/L: 16.0685 
 
 Surface and Volume Properties
  Accessible surface: 643.125  Positive charged surface: 417.724  Negative charged surface: 225.4  Volume: 382.625
  Hydrophobic surface: 457.25  Hydrophilic surface: 185.875
 
 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.