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CHEMBRIDGE-ZINC00658103

 MMsINC code: MMs00638368
Type: Ionized
Formula: C24H27N2O2+
SMILES:   O=C1N(CC[NH+](C)C)C(=O)C2C1C(C=CC2c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H26N2O2/c1-25(2)15-16-26-23(27)21-19(17-9-5-3-6-10-17)13-14-20(22(21)24(26)28)18-11-7-4-8-12-18/h3-14,19-22H,15-16H2,1-2H3/p+1/t19-,20+,21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.492 g/mol  logS: -3.64225  SlogP: 1.8695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092057  Sterimol/B1: 2.43489  Sterimol/B2: 5.43297  Sterimol/B3: 5.92318
  Sterimol/B4: 7.95386  Sterimol/L: 16.5152 
 
 Surface and Volume Properties
  Accessible surface: 653.327  Positive charged surface: 439.789  Negative charged surface: 213.538  Volume: 388.25
  Hydrophobic surface: 523.159  Hydrophilic surface: 130.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00638367
CHEMBRIDGE-ZINC00658103