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NCID-ZINC01651452

 MMsINC code: MMs02290858
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(C)c1cc2CCc3c(n(c4c3cc(OC)cc4)CCN3CCCCC3)-c2cc1
InChI:   InChI=1/C25H30N2O2/c1-28-19-7-10-21-18(16-19)6-9-22-23-17-20(29-2)8-11-24(23)27(25(21)22)15-14-26-12-4-3-5-13-26/h7-8,10-11,16-17H,3-6,9,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.24912  SlogP: 5.17634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556352  Sterimol/B1: 3.046  Sterimol/B2: 3.10806  Sterimol/B3: 3.60702
  Sterimol/B4: 10.9216  Sterimol/L: 16.9618 
 
 Surface and Volume Properties
  Accessible surface: 685.488  Positive charged surface: 529.039  Negative charged surface: 150.927  Volume: 398.875
  Hydrophobic surface: 658.926  Hydrophilic surface: 26.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs02290859
NCID-ZINC01651452