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ENAMINE-ZINC04950274

 MMsINC code: MMs01569603
Type: Neutral
Formula: C25H34N2O2
SMILES:   O=C(NC(CCNC(=O)c1ccc(cc1)C(C)C)CC)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H34N2O2/c1-6-23(27-25(29)22-13-9-20(10-14-22)18(4)5)15-16-26-24(28)21-11-7-19(8-12-21)17(2)3/h7-14,17-18,23H,6,15-16H2,1-5H3,(H,26,28)(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -7.21095  SlogP: 5.2619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438955  Sterimol/B1: 2.28661  Sterimol/B2: 3.20435  Sterimol/B3: 4.48736
  Sterimol/B4: 10.8963  Sterimol/L: 20.9293 
 
 Surface and Volume Properties
  Accessible surface: 758.795  Positive charged surface: 505.54  Negative charged surface: 253.255  Volume: 423.375
  Hydrophobic surface: 595.917  Hydrophilic surface: 162.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.