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COMGENEX-ZINC04527285

 MMsINC code: MMs01145320
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C1N(c2ccccc2C)C(=Nc2c1cccc2)C(NCCCC)C
InChI:   InChI=1/C21H25N3O/c1-4-5-14-22-16(3)20-23-18-12-8-7-11-17(18)21(25)24(20)19-13-9-6-10-15(19)2/h6-13,16,22H,4-5,14H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -5.20814  SlogP: 4.46362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158155  Sterimol/B1: 3.30017  Sterimol/B2: 3.99648  Sterimol/B3: 5.22472
  Sterimol/B4: 8.45322  Sterimol/L: 16.3265 
 
 Surface and Volume Properties
  Accessible surface: 612.017  Positive charged surface: 384.601  Negative charged surface: 227.416  Volume: 347.75
  Hydrophobic surface: 528.237  Hydrophilic surface: 83.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01145321
COMGENEX-ZINC04527285