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CHEMDIV-ZINC04190431

MMsINC code: MMs00931671

Type: Neutral
Formula: C27H31N3O2
SMILES:   O(C)c1ccc(cc1)CN1CCN(CC1)CC(O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C27H31N3O2/c1-32-23-12-10-21(11-13-23)18-28-14-16-29(17-15-28)19-22(31)20-30-26-8-4-2-6-24(26)25-7-3-5-9-27(25)30/h2-13,22,31H,14-20H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=132.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -4.97583  SlogP: 4.5146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425396  Sterimol/B1: 2.44565  Sterimol/B2: 5.29912  Sterimol/B3: 5.65828
  Sterimol/B4: 6.2078  Sterimol/L: 21.7703 
 
 Surface and Volume Properties
  Accessible surface: 746.407  Positive charged surface: 514.052  Negative charged surface: 221.411  Volume: 439.625
  Hydrophobic surface: 703.134  Hydrophilic surface: 43.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0

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Ions/Tautomers related molecules


MMs00931672
CHEMDIV-ZINC04190431