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CHEMBLOCK-ZINC04622703

 MMsINC code: MMs00563274
Type: Ionized
Formula: C25H31N2O3+
SMILES:   Oc1ccc2n(c(C)c(c2c1C[NH+]1CCCCC1)C(OCC)=O)-c1cc(ccc1)C
InChI:   InChI=1/C25H30N2O3/c1-4-30-25(29)23-18(3)27(19-10-8-9-17(2)15-19)21-11-12-22(28)20(24(21)23)16-26-13-6-5-7-14-26/h8-12,15,28H,4-7,13-14,16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -5.12816  SlogP: 3.96484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115442  Sterimol/B1: 2.29224  Sterimol/B2: 2.52628  Sterimol/B3: 5.51271
  Sterimol/B4: 11.3918  Sterimol/L: 16.8521 
 
 Surface and Volume Properties
  Accessible surface: 685.473  Positive charged surface: 491.828  Negative charged surface: 190.387  Volume: 417.5
  Hydrophobic surface: 602.29  Hydrophilic surface: 83.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00563273
CHEMBLOCK-ZINC04622703