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NCID-ZINC01653533

 MMsINC code: MMs02292515
Type: Neutral
Formula: C12H21N2O3P
SMILES:   P(OCC)(OCC)(=O)Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C12H21N2O3P/c1-5-16-18(15,17-6-2)13-11-7-9-12(10-8-11)14(3)4/h7-10H,5-6H2,1-4H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.285 g/mol  logS: -1.71436  SlogP: 2.2754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196265  Sterimol/B1: 2.47481  Sterimol/B2: 2.7436  Sterimol/B3: 5.56999
  Sterimol/B4: 9.76831  Sterimol/L: 13.0318 
 
 Surface and Volume Properties
  Accessible surface: 528.225  Positive charged surface: 402.92  Negative charged surface: 125.306  Volume: 267.75
  Hydrophobic surface: 426.996  Hydrophilic surface: 101.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.