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CHEMBLOCK-ZINC04625513

 MMsINC code: MMs00565339
Type: Ionized
Formula: C24H28N3O3+
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCN2CC[NH2+]CC2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27N3O3/c1-17-7-9-18(10-8-17)21-20(22(28)19-5-3-2-4-6-19)23(29)24(30)27(21)16-15-26-13-11-25-12-14-26/h2-10,20-21,25H,11-16H2,1H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.02414  SlogP: 0.92102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112402  Sterimol/B1: 2.06526  Sterimol/B2: 3.83222  Sterimol/B3: 4.74017
  Sterimol/B4: 9.93037  Sterimol/L: 18.5886 
 
 Surface and Volume Properties
  Accessible surface: 714.367  Positive charged surface: 475.976  Negative charged surface: 238.391  Volume: 407.25
  Hydrophobic surface: 558.268  Hydrophilic surface: 156.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00565334
CHEMBLOCK-ZINC04625513