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CHEMBLOCK-ZINC04622703

 MMsINC code: MMs00563273
Type: Neutral
Formula: C25H30N2O3
SMILES:   Oc1ccc2n(c(C)c(c2c1CN1CCCCC1)C(OCC)=O)-c1cc(ccc1)C
InChI:   InChI=1/C25H30N2O3/c1-4-30-25(29)23-18(3)27(19-10-8-9-17(2)15-19)21-11-12-22(28)20(24(21)23)16-26-13-6-5-7-14-26/h8-12,15,28H,4-7,13-14,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -5.15255  SlogP: 5.38194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160178  Sterimol/B1: 2.16112  Sterimol/B2: 3.1507  Sterimol/B3: 5.72725
  Sterimol/B4: 10.218  Sterimol/L: 16.2269 
 
 Surface and Volume Properties
  Accessible surface: 687.077  Positive charged surface: 461.458  Negative charged surface: 221.04  Volume: 411.125
  Hydrophobic surface: 604.272  Hydrophilic surface: 82.805
 
 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: 1
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Ions/Tautomers related molecules


MMs00563274
CHEMBLOCK-ZINC04622703