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PUBCHEM-ZINC06472326

 MMsINC code: MMs03752853
Type: Neutral
Formula: C29H35N3O2
SMILES:   O=C(Nc1c(cccc1C)C)C1(N(C(=O)c2nc3c(cc2)cccc3)CCCC)CCCCC1
InChI:   InChI=1/C29H35N3O2/c1-4-5-20-32(27(33)25-17-16-23-14-7-8-15-24(23)30-25)29(18-9-6-10-19-29)28(34)31-26-21(2)12-11-13-22(26)3/h7-8,11-17H,4-6,9-10,18-20H2,1-3H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.618 g/mol  logS: -6.99919  SlogP: 6.43554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224721  Sterimol/B1: 2.53522  Sterimol/B2: 3.01422  Sterimol/B3: 7.26916
  Sterimol/B4: 10.0985  Sterimol/L: 16.8703 
 
 Surface and Volume Properties
  Accessible surface: 687.891  Positive charged surface: 435.268  Negative charged surface: 247.548  Volume: 464.375
  Hydrophobic surface: 639.416  Hydrophilic surface: 48.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.