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CHEMDIV-ZINC00212886

 MMsINC code: MMs00841035
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)Cc1ccncc1
InChI:   InChI=1/C21H25N3O/c25-21(24-13-9-18-4-1-2-5-19(18)16-24)20-6-3-12-23(15-20)14-17-7-10-22-11-8-17/h1-2,4-5,7-8,10-11,20H,3,6,9,12-16H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -2.3254  SlogP: 3.41127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965675  Sterimol/B1: 3.1899  Sterimol/B2: 3.44186  Sterimol/B3: 5.06563
  Sterimol/B4: 6.56696  Sterimol/L: 17.1936 
 
 Surface and Volume Properties
  Accessible surface: 605.611  Positive charged surface: 439.828  Negative charged surface: 165.783  Volume: 341.5
  Hydrophobic surface: 554.935  Hydrophilic surface: 50.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00841036
CHEMDIV-ZINC00212886