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ASINEX-ZINC01770125

 MMsINC code: MMs00256610
Type: Neutral
Formula: C21H29NO
SMILES:   O(C(c1ccccc1)c1ccccc1)C(CCN(CC)CC)C
InChI:   InChI=1/C21H29NO/c1-4-22(5-2)17-16-18(3)23-21(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21H,4-5,16-17H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -4.35027  SlogP: 5.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214545  Sterimol/B1: 4.36822  Sterimol/B2: 4.53915  Sterimol/B3: 5.10088
  Sterimol/B4: 6.97937  Sterimol/L: 15.8324 
 
 Surface and Volume Properties
  Accessible surface: 599.367  Positive charged surface: 397.696  Negative charged surface: 201.67  Volume: 350.125
  Hydrophobic surface: 535.811  Hydrophilic surface: 63.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs00256611
ASINEX-ZINC01770125