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NCID-ZINC01671571

 MMsINC code: MMs02307602
Type: Ionized
Formula: C27H31N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1ccccc1)C(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C27H30N2O3/c30-27(24-11-10-21-6-4-5-9-23(21)20-24)26(29-14-18-32-19-15-29)25(22-7-2-1-3-8-22)28-12-16-31-17-13-28/h1-11,20,25-26H,12-19H2/p+1/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.556 g/mol  logS: -5.68992  SlogP: 2.4752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158142  Sterimol/B1: 2.30781  Sterimol/B2: 3.92379  Sterimol/B3: 4.43173
  Sterimol/B4: 10.6218  Sterimol/L: 16.611 
 
 Surface and Volume Properties
  Accessible surface: 681.978  Positive charged surface: 487.691  Negative charged surface: 187.646  Volume: 438
  Hydrophobic surface: 631.078  Hydrophilic surface: 50.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs02307601
NCID-ZINC01671571