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ENAMINE-ZINC03216455

 MMsINC code: MMs01310364
Type: Ionized
Formula: C24H39N2O2+
SMILES:   O1CC[NH+](CC1)C(C(NC(=O)C1CCC(CC1)C(C)(C)C)C)c1ccccc1
InChI:   InChI=1/C24H38N2O2/c1-18(25-23(27)20-10-12-21(13-11-20)24(2,3)4)22(19-8-6-5-7-9-19)26-14-16-28-17-15-26/h5-9,18,20-22H,10-17H2,1-4H3,(H,25,27)/p+1/t18-,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.588 g/mol  logS: -5.9386  SlogP: 3.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819646  Sterimol/B1: 2.38034  Sterimol/B2: 2.89274  Sterimol/B3: 5.25512
  Sterimol/B4: 8.57091  Sterimol/L: 18.1363 
 
 Surface and Volume Properties
  Accessible surface: 678.402  Positive charged surface: 528.975  Negative charged surface: 149.427  Volume: 426.75
  Hydrophobic surface: 562.228  Hydrophilic surface: 116.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01310363
ENAMINE-ZINC03216455