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CHEMBRIDGE-ZINC04936158

 MMsINC code: MMs00811884
Type: Neutral
Formula: C25H29N3O
SMILES:   O(CCC)c1ccc(cc1)\C=N\N1CCN(CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H29N3O/c1-2-18-29-24-12-10-21(11-13-24)19-26-28-16-14-27(15-17-28)20-23-8-5-7-22-6-3-4-9-25(22)23/h3-13,19H,2,14-18,20H2,1H3/b26-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.5305  SlogP: 5.0467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317186  Sterimol/B1: 3.41142  Sterimol/B2: 3.51314  Sterimol/B3: 4.50976
  Sterimol/B4: 6.44971  Sterimol/L: 22.7144 
 
 Surface and Volume Properties
  Accessible surface: 721.874  Positive charged surface: 498.665  Negative charged surface: 214.819  Volume: 403.5
  Hydrophobic surface: 664.058  Hydrophilic surface: 57.816
 
 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: 1
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Ions/Tautomers related molecules


MMs00811885
CHEMBRIDGE-ZINC04936158