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CHEMDIV-ZINC01463341

 MMsINC code: MMs00866401
Type: Ionized
Formula: C24H35N2O+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C([NH+]1CCCC1)c1ncccc1)C(C)(C)C
InChI:   InChI=1/C24H34N2O/c1-23(2,3)18-15-17(16-19(22(18)27)24(4,5)6)21(26-13-9-10-14-26)20-11-7-8-12-25-20/h7-8,11-12,15-16,21,27H,9-10,13-14H2,1-6H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.557 g/mol  logS: -5.49731  SlogP: 4.2458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397672  Sterimol/B1: 2.20925  Sterimol/B2: 5.33507  Sterimol/B3: 6.37645
  Sterimol/B4: 9.49286  Sterimol/L: 12.8399 
 
 Surface and Volume Properties
  Accessible surface: 664.352  Positive charged surface: 495.706  Negative charged surface: 168.647  Volume: 407
  Hydrophobic surface: 548.082  Hydrophilic surface: 116.27
 
 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:


MMs00866400
CHEMDIV-ZINC01463341