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PUBCHEM-ZINC04749522

 MMsINC code: MMs03165855
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C1N(CC(=O)NCc2ccccc2)C(c2c1cccc2)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C27H25N3O2/c1-18-25(22-14-8-9-15-23(22)29(18)2)26-20-12-6-7-13-21(20)27(32)30(26)17-24(31)28-16-19-10-4-3-5-11-19/h3-15,26H,16-17H2,1-2H3,(H,28,31)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -5.75309  SlogP: 5.06942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171639  Sterimol/B1: 2.02318  Sterimol/B2: 4.4873  Sterimol/B3: 7.91773
  Sterimol/B4: 8.34793  Sterimol/L: 17.129 
 
 Surface and Volume Properties
  Accessible surface: 721.804  Positive charged surface: 427.018  Negative charged surface: 293.434  Volume: 422.625
  Hydrophobic surface: 642.927  Hydrophilic surface: 78.877
 
 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.