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NCID-ZINC04429922

 MMsINC code: MMs02387865
Type: Ionized
Formula: C27H35N3O+2
SMILES:   OC1CCC2C(CC3[NH+](C2)CCc2c3[nH]c3c2cccc3)C1C[NH2+]Cc1ccccc1
InChI:   InChI=1/C27H33N3O/c31-26-11-10-19-17-30-13-12-21-20-8-4-5-9-24(20)29-27(21)25(30)14-22(19)23(26)16-28-15-18-6-2-1-3-7-18/h1-9,19,22-23,25-26,28-29,31H,10-17H2/p+2/t19-,22-,23-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -4.29852  SlogP: 2.18247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351012  Sterimol/B1: 3.16102  Sterimol/B2: 3.72227  Sterimol/B3: 4.14129
  Sterimol/B4: 7.94504  Sterimol/L: 20.4132 
 
 Surface and Volume Properties
  Accessible surface: 719.628  Positive charged surface: 525.046  Negative charged surface: 189.299  Volume: 436.125
  Hydrophobic surface: 634.518  Hydrophilic surface: 85.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 5
 
 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:


MMs02387864
NCID-ZINC04429922