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ENAMINE-ZINC01802398

 MMsINC code: MMs01244659
Type: Ionized
Formula: C25H37N2O+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C([NH+]1CCCCC1)c1ncccc1)C(C)(C)C
InChI:   InChI=1/C25H36N2O/c1-24(2,3)19-16-18(17-20(23(19)28)25(4,5)6)22(21-12-8-9-13-26-21)27-14-10-7-11-15-27/h8-9,12-13,16-17,22,28H,7,10-11,14-15H2,1-6H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.584 g/mol  logS: -5.69908  SlogP: 4.6359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363186  Sterimol/B1: 2.2588  Sterimol/B2: 4.6332  Sterimol/B3: 6.32371
  Sterimol/B4: 9.15987  Sterimol/L: 13.5508 
 
 Surface and Volume Properties
  Accessible surface: 686.009  Positive charged surface: 517.982  Negative charged surface: 168.027  Volume: 424.625
  Hydrophobic surface: 573.43  Hydrophilic surface: 112.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01244658
ENAMINE-ZINC01802398