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AURORAFEINCHEMIE-ZINC00485485

 MMsINC code: MMs00446913
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)CN1CCCCC1C
InChI:   InChI=1/C19H25N3O/c1-14-6-4-5-10-21(14)13-19(23)22-11-9-18-16(12-22)15-7-2-3-8-17(15)20-18/h2-3,7-8,14,20H,4-6,9-13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.03096  SlogP: 3.19337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598294  Sterimol/B1: 2.38213  Sterimol/B2: 2.40686  Sterimol/B3: 5.20572
  Sterimol/B4: 6.29517  Sterimol/L: 17.3387 
 
 Surface and Volume Properties
  Accessible surface: 564.529  Positive charged surface: 411.947  Negative charged surface: 148.482  Volume: 318.75
  Hydrophobic surface: 488.114  Hydrophilic surface: 76.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00446914
AURORAFEINCHEMIE-ZINC00485485