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AURORAFEINCHEMIE-ZINC06308913

 MMsINC code: MMs00476868
Type: Ionized
Formula: C25H35N2O2+
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(C[NH+]2CCN(CC2)c2ccccc2)C1=O
InChI:   InChI=1/C25H34N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h3-5,8-9,20-21,23H,6-7,10-17H2,1-2H3/p+1/t20-,21-,23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.567 g/mol  logS: -4.44914  SlogP: 2.8498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391026  Sterimol/B1: 2.04334  Sterimol/B2: 3.10279  Sterimol/B3: 4.1214
  Sterimol/B4: 7.33553  Sterimol/L: 20.9805 
 
 Surface and Volume Properties
  Accessible surface: 679.583  Positive charged surface: 505.483  Negative charged surface: 174.1  Volume: 415.375
  Hydrophobic surface: 594.979  Hydrophilic surface: 84.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00476867
AURORAFEINCHEMIE-ZINC06308913