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PUBCHEM-ZINC04556749

 MMsINC code: MMs03133618
Type: Neutral
Formula: C18H23N3O2
SMILES:   O=C(NCC(=O)Nc1cc2c(cc1)cccc2)C(N)CC(C)C
InChI:   InChI=1/C18H23N3O2/c1-12(2)9-16(19)18(23)20-11-17(22)21-15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,12,16H,9,11,19H2,1-2H3,(H,20,23)(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -4.8882  SlogP: 2.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291971  Sterimol/B1: 2.23916  Sterimol/B2: 3.55735  Sterimol/B3: 4.67487
  Sterimol/B4: 6.41545  Sterimol/L: 17.2526 
 
 Surface and Volume Properties
  Accessible surface: 598.899  Positive charged surface: 378.949  Negative charged surface: 211.181  Volume: 317.125
  Hydrophobic surface: 420.176  Hydrophilic surface: 178.723
 
 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


MMs03133619
PUBCHEM-ZINC04556749