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ENAMINE-ZINC03184903

 MMsINC code: MMs01299039
Type: Neutral
Formula: C20H29N4OP
SMILES:   P\1(=O)(N(N=C/C/1=C\1/N(c2c(cccc2)C/1(C)C)C)C)N1CCCCCC1
InChI:   InChI=1/C20H29N4OP/c1-20(2)16-11-7-8-12-17(16)22(3)19(20)18-15-21-23(4)26(18,25)24-13-9-5-6-10-14-24/h7-8,11-12,15H,5-6,9-10,13-14H2,1-4H3/b19-18+/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.453 g/mol  logS: -2.75651  SlogP: 3.5557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185151  Sterimol/B1: 2.81417  Sterimol/B2: 3.96325  Sterimol/B3: 4.75039
  Sterimol/B4: 6.96702  Sterimol/L: 14.8877 
 
 Surface and Volume Properties
  Accessible surface: 578.657  Positive charged surface: 430.123  Negative charged surface: 148.534  Volume: 370.375
  Hydrophobic surface: 505.666  Hydrophilic surface: 72.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.