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CHEMBRIDGE-ZINC02770611

 MMsINC code: MMs00716117
Type: Neutral
Formula: C28H31N3O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)N1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C28H31N3O3/c1-4-31-26-8-6-5-7-24(26)25-15-20(9-10-27(25)31)19-29-11-13-30(14-12-29)28(32)21-16-22(33-2)18-23(17-21)34-3/h5-10,15-18H,4,11-14,19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.574 g/mol  logS: -5.69821  SlogP: 5.3224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112122  Sterimol/B1: 2.19075  Sterimol/B2: 5.10121  Sterimol/B3: 7.1976
  Sterimol/B4: 7.60453  Sterimol/L: 18.3492 
 
 Surface and Volume Properties
  Accessible surface: 773.485  Positive charged surface: 552.507  Negative charged surface: 210.072  Volume: 453.875
  Hydrophobic surface: 691.852  Hydrophilic surface: 81.633
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00716118
CHEMBRIDGE-ZINC02770611