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PUBCHEM-ZINC06627197

 MMsINC code: MMs03829023
Type: Neutral
Formula: C20H34N4O5
SMILES:   O(CC1N(NC(=O)C2CCC(CC2)C(=O)N2CCN(CC2)CC(O)=O)CCC1)C
InChI:   InChI=1/C20H34N4O5/c1-29-14-17-3-2-8-24(17)21-19(27)15-4-6-16(7-5-15)20(28)23-11-9-22(10-12-23)13-18(25)26/h15-17H,2-14H2,1H3,(H,21,27)(H,25,26)/t15-,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=128.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -0.80903  SlogP: 0.1636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799785  Sterimol/B1: 2.53069  Sterimol/B2: 2.73567  Sterimol/B3: 5.10503
  Sterimol/B4: 8.16352  Sterimol/L: 19.3935 
 
 Surface and Volume Properties
  Accessible surface: 665.711  Positive charged surface: 545.684  Negative charged surface: 120.027  Volume: 396.75
  Hydrophobic surface: 523.762  Hydrophilic surface: 141.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.