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IBS-ZINC02295809

 MMsINC code: MMs01826271
Type: Neutral
Formula: C25H31N3O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CNCc1ccccc1
InChI:   InChI=1/C25H31N3O/c1-18-10-11-23-22(14-18)21-8-5-9-24-25(21)28(23)13-12-27(24)17-20(29)16-26-15-19-6-3-2-4-7-19/h2-4,6-7,10-11,14,20,24,26,29H,5,8-9,12-13,15-17H2,1H3/t20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.543 g/mol  logS: -4.13563  SlogP: 4.42169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051415  Sterimol/B1: 3.49572  Sterimol/B2: 3.67145  Sterimol/B3: 5.08403
  Sterimol/B4: 6.77864  Sterimol/L: 21.5869 
 
 Surface and Volume Properties
  Accessible surface: 705.472  Positive charged surface: 496.038  Negative charged surface: 204.042  Volume: 400.75
  Hydrophobic surface: 653.198  Hydrophilic surface: 52.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01826272
IBS-ZINC02295809