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ACROSORGANICS-ZINC04291193

 MMsINC code: MMs00018203
Type: Neutral
Formula: C23H33N2+
SMILES:   [n+]1(ccn(c1)C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H33N2/c1-2-25(23-12-19-6-20(13-23)8-21(7-19)14-23)15-24(1)22-9-16-3-17(10-22)5-18(4-16)11-22/h1-2,15-21H,3-14H2/q+1/t16-,17+,18-,19-,20+,21-,22-,23-

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Potential Energy
Epot(MMFF94)=77.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.531 g/mol  logS: -5.40569  SlogP: 5.2492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100404  Sterimol/B1: 2.35541  Sterimol/B2: 3.62465  Sterimol/B3: 3.62511
  Sterimol/B4: 6.2756  Sterimol/L: 15.2615 
 
 Surface and Volume Properties
  Accessible surface: 561.764  Positive charged surface: 482.679  Negative charged surface: 79.0856  Volume: 352.125
  Hydrophobic surface: 530.565  Hydrophilic surface: 31.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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: no related molecules available.