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FDA-ZINC00403013

 MMsINC code: MMs01725141
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C(N(CC)CC)C1C=C2C(N(C1)C)Cc1c3c2cccc3[nH]c1
InChI:   InChI=1/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -2.87183  SlogP: 2.90597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074587  Sterimol/B1: 2.8056  Sterimol/B2: 4.37039  Sterimol/B3: 5.25923
  Sterimol/B4: 6.37049  Sterimol/L: 15.7151 
 
 Surface and Volume Properties
  Accessible surface: 570.073  Positive charged surface: 396.873  Negative charged surface: 168.289  Volume: 330.375
  Hydrophobic surface: 443.152  Hydrophilic surface: 126.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01725142
FDA-ZINC00403013