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PUBCHEM-ZINC03942962

 MMsINC code: MMs03084927
Type: Ionized
Formula: C39H34N2O3P-
SMILES:   P1(=O)([O-])C(N(Cc2cc3c(cc2)cccc3)C(=O)N(Cc2cc3c(cc2)cccc3)C
1Cc1ccccc1)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)/p-1/t37-,38-/m0/s1

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Potential Energy
Epot(MMFF94)=129.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 609.686 g/mol  logS: -9.74557  SlogP: 7.66934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217953  Sterimol/B1: 2.19136  Sterimol/B2: 2.87625  Sterimol/B3: 8.64589
  Sterimol/B4: 9.4444  Sterimol/L: 19.4402 
 
 Surface and Volume Properties
  Accessible surface: 821.023  Positive charged surface: 450.684  Negative charged surface: 360.107  Volume: 602.125
  Hydrophobic surface: 752.195  Hydrophilic surface: 68.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03084926
PUBCHEM-ZINC03942962