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CHEMDIV-ZINC06872156

 MMsINC code: MMs01050048
Type: Ionized
Formula: C25H32N3O2+
SMILES:   O=C1N(Cc2c1cccc2)C(C(C)C)C(=O)NC1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C25H31N3O2/c1-18(2)23(28-17-20-10-6-7-11-22(20)25(28)30)24(29)26-21-12-14-27(15-13-21)16-19-8-4-3-5-9-19/h3-11,18,21,23H,12-17H2,1-2H3,(H,26,29)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -4.64452  SlogP: 2.5635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677685  Sterimol/B1: 2.2696  Sterimol/B2: 3.87951  Sterimol/B3: 3.90454
  Sterimol/B4: 10.8639  Sterimol/L: 17.2881 
 
 Surface and Volume Properties
  Accessible surface: 721.018  Positive charged surface: 482.465  Negative charged surface: 238.553  Volume: 424.625
  Hydrophobic surface: 617.256  Hydrophilic surface: 103.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01050047
CHEMDIV-ZINC06872156