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ENAMINE-ZINC03416105

 MMsINC code: MMs01428928
Type: Neutral
Formula: C24H30N4O5
SMILES:   O(CC(=O)N1C(CCCC1C)C)c1ccc(cc1)C(=O)N\N=C\c1c(O)c(ncc1CO)C
InChI:   InChI=1/C24H30N4O5/c1-15-5-4-6-16(2)28(15)22(30)14-33-20-9-7-18(8-10-20)24(32)27-26-12-21-19(13-29)11-25-17(3)23(21)31/h7-12,15-16,29,31H,4-6,13-14H2,1-3H3,(H,27,32)/b26-12+/t15-,16+

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Potential Energy
Epot(MMFF94)=272.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.527 g/mol  logS: -3.528  SlogP: 2.78652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105174  Sterimol/B1: 3.1092  Sterimol/B2: 3.39798  Sterimol/B3: 3.75417
  Sterimol/B4: 8.1237  Sterimol/L: 22.9605 
 
 Surface and Volume Properties
  Accessible surface: 763.014  Positive charged surface: 537.996  Negative charged surface: 225.018  Volume: 429.25
  Hydrophobic surface: 543.198  Hydrophilic surface: 219.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.