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PUBCHEM-ZINC03689817

MMsINC code: MMs03043269

Type: Neutral
Formula: C26H28N2O
SMILES:   O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)-c2ccccc2)c1CCCCN
InChI:   InChI=1/C26H28N2O/c1-2-29-25-14-7-6-13-22(25)26-21(12-8-9-17-27)23-18-20(15-16-24(23)28-26)19-10-4-3-5-11-19/h3-7,10-11,13-16,18,28H,2,8-9,12,17,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.8947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -7.00386  SlogP: 6.18197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192987  Sterimol/B1: 2.35141  Sterimol/B2: 3.03475  Sterimol/B3: 8.49238
  Sterimol/B4: 9.68482  Sterimol/L: 17.5354 
 
 Surface and Volume Properties
  Accessible surface: 718.989  Positive charged surface: 457.079  Negative charged surface: 244.744  Volume: 405.125
  Hydrophobic surface: 607.121  Hydrophilic surface: 111.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules


MMs03043270
PUBCHEM-ZINC03689817