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PUBCHEM-ZINC04425631

 MMsINC code: MMs03121054
Type: Neutral
Formula: C21H40N4O3
SMILES:   O=C(N1CC(N(CC1)C(=O)CCCC)C)C(NC(=O)CCCCCN)C(C)C
InChI:   InChI=1/C21H40N4O3/c1-5-6-11-19(27)25-14-13-24(15-17(25)4)21(28)20(16(2)3)23-18(26)10-8-7-9-12-22/h16-17,20H,5-15,22H2,1-4H3,(H,23,26)/t17-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=79.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.576 g/mol  logS: -2.52123  SlogP: 1.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862153  Sterimol/B1: 2.55112  Sterimol/B2: 3.28652  Sterimol/B3: 6.68338
  Sterimol/B4: 7.82661  Sterimol/L: 22.5759 
 
 Surface and Volume Properties
  Accessible surface: 748.884  Positive charged surface: 584.808  Negative charged surface: 164.076  Volume: 418.5
  Hydrophobic surface: 528.532  Hydrophilic surface: 220.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs03121055
PUBCHEM-ZINC04425631