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CHEMDIV-ZINC04800151

 MMsINC code: MMs00957866
Type: Ionized
Formula: C27H38N3O4+
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)NCC[NH+](CCC)CCC)c1ccc(OC)cc1
InChI:   InChI=1/C27H37N3O4/c1-5-16-29(17-6-2)18-15-28-27(32)24-19-25(31)30(21-9-13-23(34-4)14-10-21)26(24)20-7-11-22(33-3)12-8-20/h7-14,24,26H,5-6,15-19H2,1-4H3,(H,28,32)/p+1/t24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.618 g/mol  logS: -4.24091  SlogP: 2.7146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114169  Sterimol/B1: 3.95571  Sterimol/B2: 4.74997  Sterimol/B3: 5.26122
  Sterimol/B4: 9.27513  Sterimol/L: 21.0221 
 
 Surface and Volume Properties
  Accessible surface: 825.252  Positive charged surface: 630.971  Negative charged surface: 194.281  Volume: 488.25
  Hydrophobic surface: 685.879  Hydrophilic surface: 139.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs00957865
CHEMDIV-ZINC04800151