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PUBCHEM-ZINC02017633

 MMsINC code: MMs02853366
Type: Ionized
Formula: C19H23N2O+
SMILES:   Oc1cc2c(C3[NH2+]CCCC3C2c2cc(N)c(cc2)C)cc1
InChI:   InChI=1/C19H22N2O/c1-11-4-5-12(9-17(11)20)18-15-3-2-8-21-19(15)14-7-6-13(22)10-16(14)18/h4-7,9-10,15,18-19,21-22H,2-3,8,20H2,1H3/p+1/t15-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.406 g/mol  logS: -3.07543  SlogP: 2.53832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211374  Sterimol/B1: 2.52397  Sterimol/B2: 3.75991  Sterimol/B3: 5.11381
  Sterimol/B4: 7.0221  Sterimol/L: 13.2507 
 
 Surface and Volume Properties
  Accessible surface: 522.142  Positive charged surface: 381.27  Negative charged surface: 140.871  Volume: 303
  Hydrophobic surface: 392.279  Hydrophilic surface: 129.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02853365
PUBCHEM-ZINC02017633