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PUBCHEM-ZINC03942962

 MMsINC code: MMs03084926
Type: Neutral
Formula: C39H35N2O3P
SMILES:   P1(O)(=O)C(N(Cc2cc3c(cc2)cccc3)C(=O)N(Cc2cc3c(cc2)cccc3)C1Cc
1ccccc1)Cc1ccccc1
InChI:   InChI=1/C39H35N2O3P/c42-39-40(27-31-19-21-33-15-7-9-17-35(33)23-31)37(25-29-11-3-1-4-12-29)45(43,44)38(26-30-13-5-2-6-14-30)41(39)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-38H,25-28H2,(H,43,44)/t37-,38-/m0/s1

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Potential Energy
Epot(MMFF94)=180.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 610.694 g/mol  logS: -9.67405  SlogP: 8.30134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225821  Sterimol/B1: 2.64144  Sterimol/B2: 2.97279  Sterimol/B3: 7.03038
  Sterimol/B4: 12.0606  Sterimol/L: 16.8824 
 
 Surface and Volume Properties
  Accessible surface: 847.314  Positive charged surface: 459.488  Negative charged surface: 369.643  Volume: 591.75
  Hydrophobic surface: 785  Hydrophilic surface: 62.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03084927
PUBCHEM-ZINC03942962