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NCID-ZINC05957502

 MMsINC code: MMs02513785
Type: Ionized
Formula: C34H38NO2+
SMILES:   O(Cc1ccccc1)c1c(cc(cc1OCc1ccccc1)C([NH2+]C(C)C)Cc1ccccc1)CC=
C
InChI:   InChI=1/C34H37NO2/c1-4-14-30-22-31(32(35-26(2)3)21-27-15-8-5-9-16-27)23-33(36-24-28-17-10-6-11-18-28)34(30)37-25-29-19-12-7-13-20-29/h4-13,15-20,22-23,26,32,35H,1,14,21,24-25H2,2-3H3/p+1/t32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.683 g/mol  logS: -8.3795  SlogP: 7.45694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126118  Sterimol/B1: 3.92177  Sterimol/B2: 5.55678  Sterimol/B3: 6.11833
  Sterimol/B4: 8.47473  Sterimol/L: 20.0765 
 
 Surface and Volume Properties
  Accessible surface: 860.083  Positive charged surface: 543.4  Negative charged surface: 316.683  Volume: 537.875
  Hydrophobic surface: 764.753  Hydrophilic surface: 95.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02513784
NCID-ZINC05957502