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PUBCHEM-ZINC06223440

 MMsINC code: MMs03618500
Type: Neutral
Formula: C19H21N3O
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1ncccc1C
InChI:   InChI=1/C19H21N3O/c1-3-23-13-6-7-16-15(11-13)14-8-10-21-19(18(14)22-16)17-12(2)5-4-9-20-17/h4-7,9,11,19,21-22H,3,8,10H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -2.95281  SlogP: 3.60059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840764  Sterimol/B1: 3.88503  Sterimol/B2: 4.17323  Sterimol/B3: 4.58197
  Sterimol/B4: 5.98613  Sterimol/L: 16.3743 
 
 Surface and Volume Properties
  Accessible surface: 574.404  Positive charged surface: 402.678  Negative charged surface: 165.482  Volume: 308
  Hydrophobic surface: 500.715  Hydrophilic surface: 73.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03618501
PUBCHEM-ZINC06223440