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PUBCHEM-ZINC06226472

 MMsINC code: MMs03621516
Type: Neutral
Formula: C18H23N3O
SMILES:   O(CCN(C)C)c1cc2c(cc1)C(NCC2)c1ncccc1
InChI:   InChI=1/C18H23N3O/c1-21(2)11-12-22-15-6-7-16-14(13-15)8-10-20-18(16)17-5-3-4-9-19-17/h3-7,9,13,18,20H,8,10-12H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -1.9202  SlogP: 2.35257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694425  Sterimol/B1: 2.12196  Sterimol/B2: 4.66269  Sterimol/B3: 5.54962
  Sterimol/B4: 5.97063  Sterimol/L: 15.8488 
 
 Surface and Volume Properties
  Accessible surface: 577.613  Positive charged surface: 465.722  Negative charged surface: 111.891  Volume: 307.125
  Hydrophobic surface: 542.565  Hydrophilic surface: 35.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03621517
PUBCHEM-ZINC06226472