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PUBCHEM-ZINC06256243

 MMsINC code: MMs03641706
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccccc1)CN(C(C)C)C(=O)NC(C)(C)C
InChI:   InChI=1/C23H32N4O2/c1-17(2)27(22(29)24-23(3,4)5)16-20(28)26-15-14-25-13-9-12-19(25)21(26)18-10-7-6-8-11-18/h6-13,17,21H,14-16H2,1-5H3,(H,24,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.37576  SlogP: 4.0001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171105  Sterimol/B1: 2.55035  Sterimol/B2: 4.15097  Sterimol/B3: 6.47715
  Sterimol/B4: 7.18287  Sterimol/L: 16.923 
 
 Surface and Volume Properties
  Accessible surface: 661.499  Positive charged surface: 453.114  Negative charged surface: 208.385  Volume: 406.75
  Hydrophobic surface: 536.913  Hydrophilic surface: 124.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.