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COMGENEX-ZINC00250702

 MMsINC code: MMs01120802
Type: Ionized
Formula: C21H26N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CC(C)C)CC)c1ccccc1
InChI:   InChI=1/C21H25N3O/c1-4-18(22-14-15(2)3)20-23-19-13-9-8-12-17(19)21(25)24(20)16-10-6-5-7-11-16/h5-13,15,18,22H,4,14H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -4.9116  SlogP: 3.375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218498  Sterimol/B1: 2.47195  Sterimol/B2: 3.48233  Sterimol/B3: 6.56561
  Sterimol/B4: 10.2147  Sterimol/L: 13.6317 
 
 Surface and Volume Properties
  Accessible surface: 613.603  Positive charged surface: 395.165  Negative charged surface: 218.438  Volume: 355.625
  Hydrophobic surface: 521.887  Hydrophilic surface: 91.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01120801
COMGENEX-ZINC00250702