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VITASM-ZINC04741480

 MMsINC code: MMs03963914
Type: Neutral
Formula: C18H21N3O
SMILES:   O=C1CC(CC(NCCc2nc[nH]c2)=C1)c1ccc(cc1)C
InChI:   InChI=1/C18H21N3O/c1-13-2-4-14(5-3-13)15-8-17(10-18(22)9-15)20-7-6-16-11-19-12-21-16/h2-5,10-12,15,20H,6-9H2,1H3,(H,19,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -2.93724  SlogP: 2.88079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0442448  Sterimol/B1: 2.53068  Sterimol/B2: 3.28182  Sterimol/B3: 4.16482
  Sterimol/B4: 6.50683  Sterimol/L: 18.9791 
 
 Surface and Volume Properties
  Accessible surface: 581.169  Positive charged surface: 390.345  Negative charged surface: 190.824  Volume: 300.75
  Hydrophobic surface: 449.331  Hydrophilic surface: 131.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03963915
VITASM-ZINC04741480