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OTAVA-ZINC01772168

 MMsINC code: MMs02561728
Type: Neutral
Formula: C29H24N2O5
SMILES:   O1c2c(C=C(C(=O)N(CCCCN3C(=O)c4c(cccc4)C3=O)c3ccc(cc3)C)C1=O)
cccc2
InChI:   InChI=1/C29H24N2O5/c1-19-12-14-21(15-13-19)30(28(34)24-18-20-8-2-5-11-25(20)36-29(24)35)16-6-7-17-31-26(32)22-9-3-4-10-23(22)27(31)33/h2-5,8-15,18H,6-7,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.52 g/mol  logS: -7.89268  SlogP: 4.40702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757661  Sterimol/B1: 2.99958  Sterimol/B2: 3.74587  Sterimol/B3: 5.28391
  Sterimol/B4: 9.80348  Sterimol/L: 19.5522 
 
 Surface and Volume Properties
  Accessible surface: 743.327  Positive charged surface: 405.209  Negative charged surface: 338.118  Volume: 448.75
  Hydrophobic surface: 597.16  Hydrophilic surface: 146.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.