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PUBCHEM-ZINC04092892

 MMsINC code: MMs03089251
Type: Neutral
Formula: C21H30N4O5
SMILES:   O1CCCC1CN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NCC1OCCC1
InChI:   InChI=1/C21H30N4O5/c26-19(24-18-7-1-2-10-22-18)8-9-21(28)25(14-17-6-4-12-30-17)15-20(27)23-13-16-5-3-11-29-16/h1-2,7,10,16-17H,3-6,8-9,11-15H2,(H,23,27)(H,22,24,26)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=80.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.494 g/mol  logS: -2.03312  SlogP: 1.1031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425875  Sterimol/B1: 2.26192  Sterimol/B2: 3.41476  Sterimol/B3: 3.41816
  Sterimol/B4: 10.7387  Sterimol/L: 21.8277 
 
 Surface and Volume Properties
  Accessible surface: 758.017  Positive charged surface: 584.177  Negative charged surface: 173.84  Volume: 401.625
  Hydrophobic surface: 617.562  Hydrophilic surface: 140.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.