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IFLAB-ZINC02699212

 MMsINC code: MMs01995638
Type: Neutral
Formula: C24H27N3O
SMILES:   O=C(c1cnc2c(cc(cc2)CC)c1N1CCN(CC1)CC)c1ccccc1
InChI:   InChI=1/C24H27N3O/c1-3-18-10-11-22-20(16-18)23(27-14-12-26(4-2)13-15-27)21(17-25-22)24(28)19-8-6-5-7-9-19/h5-11,16-17H,3-4,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -5.33672  SlogP: 4.17007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172519  Sterimol/B1: 2.77585  Sterimol/B2: 3.80793  Sterimol/B3: 6.03598
  Sterimol/B4: 7.26863  Sterimol/L: 14.5031 
 
 Surface and Volume Properties
  Accessible surface: 632.356  Positive charged surface: 440.316  Negative charged surface: 188.117  Volume: 382.125
  Hydrophobic surface: 541.079  Hydrophilic surface: 91.277
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01995639
IFLAB-ZINC02699212