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COMGENEX-ZINC06770660

 MMsINC code: MMs01203697
Type: Neutral
Formula: C25H31N2O3+
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C1(CC1)c1ccccc1)CC1[NH+](CCC1)CC
InChI:   InChI=1/C25H30N2O3/c1-2-26-14-6-9-21(26)17-27(16-19-10-11-22-23(15-19)30-18-29-22)24(28)25(12-13-25)20-7-4-3-5-8-20/h3-5,7-8,10-11,15,21H,2,6,9,12-14,16-18H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -4.26408  SlogP: 2.8093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177359  Sterimol/B1: 4.29361  Sterimol/B2: 4.34548  Sterimol/B3: 4.8637
  Sterimol/B4: 6.84089  Sterimol/L: 14.661 
 
 Surface and Volume Properties
  Accessible surface: 650.78  Positive charged surface: 466.693  Negative charged surface: 184.087  Volume: 419.375
  Hydrophobic surface: 535.084  Hydrophilic surface: 115.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01203698
COMGENEX-ZINC06770660