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COMGENEX-ZINC04145868

 MMsINC code: MMs01129294
Type: Ionized
Formula: C27H30N3O2+
SMILES:   o1c2cc(n(c2cc1C)CC)C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29N3O2/c1-3-30-23-18-20(2)32-25(23)19-24(30)27(31)29-16-14-28(15-17-29)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-19,26H,3,14-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.556 g/mol  logS: -5.52804  SlogP: 4.05482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117708  Sterimol/B1: 2.42238  Sterimol/B2: 3.76576  Sterimol/B3: 6.78751
  Sterimol/B4: 8.26513  Sterimol/L: 18.9858 
 
 Surface and Volume Properties
  Accessible surface: 730.594  Positive charged surface: 467.076  Negative charged surface: 263.517  Volume: 442.75
  Hydrophobic surface: 660.196  Hydrophilic surface: 70.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01129293
COMGENEX-ZINC04145868