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PUBCHEM-ZINC06627194

MMsINC code: MMs03829021

Type: Neutral
Formula: C21H36N4O5
SMILES:   O(CC1N(NC(=O)C2CCC(CC2)C(=O)N2CCCN(CC2)CC(O)=O)CCC1)C
InChI:   InChI=1/C21H36N4O5/c1-30-15-18-4-2-11-25(18)22-20(28)16-5-7-17(8-6-16)21(29)24-10-3-9-23(12-13-24)14-19(26)27/h16-18H,2-15H2,1H3,(H,22,28)(H,26,27)/t16-,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=126.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.542 g/mol  logS: -1.0108  SlogP: 0.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069728  Sterimol/B1: 2.06561  Sterimol/B2: 3.78875  Sterimol/B3: 4.88281
  Sterimol/B4: 7.95012  Sterimol/L: 20.8543 
 
 Surface and Volume Properties
  Accessible surface: 695.507  Positive charged surface: 568.954  Negative charged surface: 126.553  Volume: 414
  Hydrophobic surface: 561.83  Hydrophilic surface: 133.677
 
 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.