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CHEMDIV-ZINC03648966

MMsINC code: MMs00913901

Type: Neutral
Formula: C23H30N2O3
SMILES:   O(C)c1cc(ccc1OC)CN1CC(CCC1)C(=O)N(Cc1ccccc1)C
InChI:   InChI=1/C23H30N2O3/c1-24(15-18-8-5-4-6-9-18)23(26)20-10-7-13-25(17-20)16-19-11-12-21(27-2)22(14-19)28-3/h4-6,8-9,11-12,14,20H,7,10,13,15-17H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -3.50043  SlogP: 4.1072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635621  Sterimol/B1: 2.39632  Sterimol/B2: 2.54081  Sterimol/B3: 5.28106
  Sterimol/B4: 7.39408  Sterimol/L: 19.8303 
 
 Surface and Volume Properties
  Accessible surface: 677.042  Positive charged surface: 519.644  Negative charged surface: 157.398  Volume: 393
  Hydrophobic surface: 625.463  Hydrophilic surface: 51.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1

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Ions/Tautomers related molecules


MMs00913902
CHEMDIV-ZINC03648966