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ENAMINE-ZINC03184809

 MMsINC code: MMs01299013
Type: Neutral
Formula: C25H31N4OP
SMILES:   P\1(=O)(N(N=C/C/1=C/1\N(c2c(cccc2)C\1(C)C)C)c1ccccc1)N1CCCCC
C1
InChI:   InChI=1/C25H31N4OP/c1-25(2)21-15-9-10-16-22(21)27(3)24(25)23-19-26-29(20-13-7-6-8-14-20)31(23,30)28-17-11-4-5-12-18-28/h6-10,13-16,19H,4-5,11-12,17-18H2,1-3H3/b24-23-/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.524 g/mol  logS: -4.58037  SlogP: 5.1305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151849  Sterimol/B1: 2.03437  Sterimol/B2: 3.70156  Sterimol/B3: 6.12573
  Sterimol/B4: 7.01946  Sterimol/L: 17.569 
 
 Surface and Volume Properties
  Accessible surface: 662.559  Positive charged surface: 430.864  Negative charged surface: 231.695  Volume: 430.125
  Hydrophobic surface: 587.491  Hydrophilic surface: 75.068
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.