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ENAMINE-ZINC06105426

 MMsINC code: MMs01656280
Type: Neutral
Formula: C23H30N5O3+
SMILES:   O=C1N(CC(=O)NC(CC)C)C(=O)N(c2[nH+]cn(c12)C1CCCC1)Cc1ccccc1
InChI:   InChI=1/C23H29N5O3/c1-3-16(2)25-19(29)14-27-22(30)20-21(24-15-28(20)18-11-7-8-12-18)26(23(27)31)13-17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,3,7-8,11-14H2,1-2H3,(H,25,29)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -4.41652  SlogP: 3.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809691  Sterimol/B1: 3.24061  Sterimol/B2: 4.6717  Sterimol/B3: 5.67949
  Sterimol/B4: 8.07201  Sterimol/L: 16.0728 
 
 Surface and Volume Properties
  Accessible surface: 725.164  Positive charged surface: 516.129  Negative charged surface: 209.035  Volume: 420.75
  Hydrophobic surface: 557.688  Hydrophilic surface: 167.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01656281
ENAMINE-ZINC06105426