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NCID-ZINC01582152

 MMsINC code: MMs02239300
Type: Neutral
Formula: C21H31N4O6P
SMILES:   P(OCC)(OCC)(=O)C(NC(=O)C(NC(=O)C1=CN(c2nc(ccc2C1=O)C)CC)C)C
InChI:   InChI=1/C21H31N4O6P/c1-7-25-12-17(18(26)16-11-10-13(4)22-19(16)25)21(28)23-14(5)20(27)24-15(6)32(29,30-8-2)31-9-3/h10-12,14-15H,7-9H2,1-6H3,(H,23,28)(H,24,27)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=77.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.475 g/mol  logS: -3.29747  SlogP: 1.45932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461  Sterimol/B1: 2.13867  Sterimol/B2: 3.60932  Sterimol/B3: 5.47295
  Sterimol/B4: 7.92086  Sterimol/L: 20.913 
 
 Surface and Volume Properties
  Accessible surface: 786.344  Positive charged surface: 531.024  Negative charged surface: 255.319  Volume: 436.5
  Hydrophobic surface: 546.334  Hydrophilic surface: 240.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.