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PUBCHEM-ZINC02928797

 MMsINC code: MMs02961180
Type: Ionized
Formula: C29H31N2+
SMILES:   [NH+]1(C2CCCc3c2n(CCC1)c1c3cc(cc1)C)Cc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C29H30N2/c1-21-11-16-27-26(19-21)25-9-5-10-28-29(25)31(27)18-6-17-30(28)20-22-12-14-24(15-13-22)23-7-3-2-4-8-23/h2-4,7-8,11-16,19,28H,5-6,9-10,17-18,20H2,1H3/p+1/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.581 g/mol  logS: -7.17499  SlogP: 6.11119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875226  Sterimol/B1: 2.96887  Sterimol/B2: 2.97141  Sterimol/B3: 6.16569
  Sterimol/B4: 8.14473  Sterimol/L: 20.8257 
 
 Surface and Volume Properties
  Accessible surface: 721.818  Positive charged surface: 475.295  Negative charged surface: 236.427  Volume: 434.375
  Hydrophobic surface: 710.425  Hydrophilic surface: 11.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02961179
PUBCHEM-ZINC02928797