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ENAMINE-ZINC03535261

 MMsINC code: MMs01495881
Type: Neutral
Formula: C21H28N4O5
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1N(C(=O)COC(=O)c1ccccc1C)CCCC
InChI:   InChI=1/C21H28N4O5/c1-4-6-12-24(17-18(22)25(11-5-2)21(29)23-19(17)27)16(26)13-30-20(28)15-10-8-7-9-14(15)3/h7-10H,4-6,11-13,22H2,1-3H3,(H,23,27,29)

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Potential Energy
Epot(MMFF94)=86.7199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -4.70848  SlogP: 1.87012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082407  Sterimol/B1: 2.40057  Sterimol/B2: 4.24138  Sterimol/B3: 4.54858
  Sterimol/B4: 11.2028  Sterimol/L: 18.7528 
 
 Surface and Volume Properties
  Accessible surface: 718.535  Positive charged surface: 466.674  Negative charged surface: 251.861  Volume: 396.125
  Hydrophobic surface: 483.761  Hydrophilic surface: 234.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.