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PUBCHEM-ZINC03184905

 MMsINC code: MMs03005982
Type: Neutral
Formula: C27H29N4OP
SMILES:   P\1(=O)(Nc2cc(C)c(cc2)C)N(N=C/C/1=C\1/N(c2c(cccc2)C/1(C)C)C)
c1ccccc1
InChI:   InChI=1/C27H29N4OP/c1-19-15-16-21(17-20(19)2)29-33(32)25(18-28-31(33)22-11-7-6-8-12-22)26-27(3,4)23-13-9-10-14-24(23)30(26)5/h6-18H,1-5H3,(H,29,32)/b26-25-/t33-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.53 g/mol  logS: -6.32057  SlogP: 5.98344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240587  Sterimol/B1: 2.43362  Sterimol/B2: 2.5991  Sterimol/B3: 6.49015
  Sterimol/B4: 9.33433  Sterimol/L: 17.489 
 
 Surface and Volume Properties
  Accessible surface: 703.265  Positive charged surface: 423.1  Negative charged surface: 280.165  Volume: 449.75
  Hydrophobic surface: 618.196  Hydrophilic surface: 85.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.