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IBS-ZINC01905663

 MMsINC code: MMs01780451
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C25H30N4O/c1-18-6-5-9-24(19(18)2)28-14-12-27(13-15-28)17-25(30)29-11-10-23-21(16-29)20-7-3-4-8-22(20)26-23/h3-9,26H,10-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -4.45458  SlogP: 3.75801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406655  Sterimol/B1: 2.97699  Sterimol/B2: 4.343  Sterimol/B3: 4.72898
  Sterimol/B4: 4.8597  Sterimol/L: 21.8538 
 
 Surface and Volume Properties
  Accessible surface: 702.557  Positive charged surface: 493.305  Negative charged surface: 203.756  Volume: 411.75
  Hydrophobic surface: 633.023  Hydrophilic surface: 69.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01780452
IBS-ZINC01905663