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PUBCHEM-ZINC06026837

 MMsINC code: MMs03501741
Type: Neutral
Formula: C23H30N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1ccc(cc1)CC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O2/c1-4-17-7-9-18(10-8-17)22(19-11-13-21(14-12-19)24(2)3)25-15-5-6-20(16-25)23(26)27/h7-14,20,22H,4-6,15-16H2,1-3H3,(H,26,27)/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -4.24548  SlogP: 4.29647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128416  Sterimol/B1: 2.65869  Sterimol/B2: 3.40699  Sterimol/B3: 4.58899
  Sterimol/B4: 10.3391  Sterimol/L: 15.6204 
 
 Surface and Volume Properties
  Accessible surface: 662.221  Positive charged surface: 492.179  Negative charged surface: 170.042  Volume: 383
  Hydrophobic surface: 546.791  Hydrophilic surface: 115.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.