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PUBCHEM-ZINC06896637

 MMsINC code: MMs03894200
Type: Ionized
Formula: C26H30N3O2+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C[NH+]1CCC(CC1)C(=O)NCc1cccnc1
InChI:   InChI=1/C26H29N3O2/c30-26(28-18-23-7-4-14-27-17-23)24-12-15-29(16-13-24)19-21-8-10-25(11-9-21)31-20-22-5-2-1-3-6-22/h1-11,14,17,24H,12-13,15-16,18-20H2,(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -4.04141  SlogP: 3.5711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373745  Sterimol/B1: 3.25562  Sterimol/B2: 4.08747  Sterimol/B3: 4.38758
  Sterimol/B4: 8.57561  Sterimol/L: 23.3542 
 
 Surface and Volume Properties
  Accessible surface: 779.715  Positive charged surface: 539.814  Negative charged surface: 239.901  Volume: 433.625
  Hydrophobic surface: 691.28  Hydrophilic surface: 88.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03894199
PUBCHEM-ZINC06896637