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PUBCHEM-ZINC02928797

 MMsINC code: MMs02961179
Type: Neutral
Formula: C29H30N2
SMILES:   n12c3C(N(CCC1)Cc1ccc(cc1)-c1ccccc1)CCCc3c1cc(ccc12)C
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/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.573 g/mol  logS: -7.19938  SlogP: 7.52829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113304  Sterimol/B1: 2.56734  Sterimol/B2: 3.15868  Sterimol/B3: 6.17737
  Sterimol/B4: 8.09001  Sterimol/L: 20.1699 
 
 Surface and Volume Properties
  Accessible surface: 702.181  Positive charged surface: 433.916  Negative charged surface: 251.245  Volume: 423.125
  Hydrophobic surface: 693.897  Hydrophilic surface: 8.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02961180
PUBCHEM-ZINC02928797