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PUBCHEM-ZINC06190561

 MMsINC code: MMs03590791
Type: Neutral
Formula: C28H29N3O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H29N3O2/c1-19(2)30-27(32)25(17-22-18-29-24-16-10-9-15-23(22)24)31-28(33)26(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,18-19,25-26,29H,17H2,1-2H3,(H,30,32)(H,31,33)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.559 g/mol  logS: -6.1812  SlogP: 4.55187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327264  Sterimol/B1: 3.76569  Sterimol/B2: 4.28991  Sterimol/B3: 6.94976
  Sterimol/B4: 9.86867  Sterimol/L: 15.2614 
 
 Surface and Volume Properties
  Accessible surface: 729.071  Positive charged surface: 445.408  Negative charged surface: 280.955  Volume: 444.5
  Hydrophobic surface: 606.294  Hydrophilic surface: 122.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.