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ENAMINE-ZINC03414629

 MMsINC code: MMs01428138
Type: Neutral
Formula: C23H31N3O3+2
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C([NH2+]C1CC[NH+](CC1)Cc1ccccc1)C
InChI:   InChI=1/C23H29N3O3/c1-17(23(27)24-14-19-7-8-21-22(13-19)29-16-28-21)25-20-9-11-26(12-10-20)15-18-5-3-2-4-6-18/h2-8,13,17,20,25H,9-12,14-16H2,1H3,(H,24,27)/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -3.74965  SlogP: 0.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556931  Sterimol/B1: 2.30673  Sterimol/B2: 2.53036  Sterimol/B3: 6.16379
  Sterimol/B4: 7.58082  Sterimol/L: 21.8654 
 
 Surface and Volume Properties
  Accessible surface: 728.481  Positive charged surface: 519.344  Negative charged surface: 209.137  Volume: 405.5
  Hydrophobic surface: 583.092  Hydrophilic surface: 145.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01428139
ENAMINE-ZINC03414629