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CHEMDIV-ZINC02789371

 MMsINC code: MMs00888031
Type: Neutral
Formula: C25H31N3O
SMILES:   O=C(NCCCN(CC)CC)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H31N3O/c1-5-28(6-2)15-9-14-26-25(29)22-17-24(20-13-12-18(3)19(4)16-20)27-23-11-8-7-10-21(22)23/h7-8,10-13,16-17H,5-6,9,14-15H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.543 g/mol  logS: -6.21665  SlogP: 4.98034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265637  Sterimol/B1: 2.21896  Sterimol/B2: 5.18139  Sterimol/B3: 6.97713
  Sterimol/B4: 7.9726  Sterimol/L: 18.5512 
 
 Surface and Volume Properties
  Accessible surface: 738.476  Positive charged surface: 482.297  Negative charged surface: 245.459  Volume: 413.375
  Hydrophobic surface: 638.892  Hydrophilic surface: 99.584
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00888032
CHEMDIV-ZINC02789371