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CHEMDIV-ZINC04126049

 MMsINC code: MMs00928324
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O(CC)c1ccc(cc1C)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O4/c1-6-31-20-12-11-19(15-17(20)3)23(28)21-22(18-9-7-16(2)8-10-18)27(14-13-26(4)5)25(30)24(21)29/h7-12,15,21-22H,6,13-14H2,1-5H3/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -4.64642  SlogP: 1.89364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905191  Sterimol/B1: 4.63439  Sterimol/B2: 4.68714  Sterimol/B3: 5.95087
  Sterimol/B4: 7.84174  Sterimol/L: 19.6514 
 
 Surface and Volume Properties
  Accessible surface: 768.613  Positive charged surface: 526.52  Negative charged surface: 242.093  Volume: 435
  Hydrophobic surface: 594.782  Hydrophilic surface: 173.831
 
 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:


MMs00928320
CHEMDIV-ZINC04126049