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FDA-ZINC00001275

 MMsINC code: MMs01724876
Type: Neutral
Formula: C18H21N3O
SMILES:   O=C1N(c2c(N(c3c1cccc3)C)cccc2)CCN(C)C
InChI:   InChI=1/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -3.25254  SlogP: 2.9763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20824  Sterimol/B1: 1.99497  Sterimol/B2: 5.45791  Sterimol/B3: 5.65522
  Sterimol/B4: 6.31274  Sterimol/L: 14.2703 
 
 Surface and Volume Properties
  Accessible surface: 529.543  Positive charged surface: 383.041  Negative charged surface: 146.502  Volume: 301.75
  Hydrophobic surface: 501.642  Hydrophilic surface: 27.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01724877
FDA-ZINC00001275