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PUBCHEM-ZINC03687085

 MMsINC code: MMs03041833
Type: Ionized
Formula: C25H30N3O+
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(cc2)CC)c1CCCC[NH3+]
InChI:   InChI=1/C25H29N3O/c1-3-17-10-12-22-21(16-17)19(8-5-6-14-26)24(28-22)20-11-13-23(29-4-2)25-18(20)9-7-15-27-25/h7,9-13,15-16,28H,3-6,8,14,26H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.535 g/mol  logS: -6.13077  SlogP: 4.90874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134676  Sterimol/B1: 2.80768  Sterimol/B2: 4.78785  Sterimol/B3: 6.72829
  Sterimol/B4: 8.89352  Sterimol/L: 18.9829 
 
 Surface and Volume Properties
  Accessible surface: 734.141  Positive charged surface: 558.516  Negative charged surface: 169.619  Volume: 411.375
  Hydrophobic surface: 563.981  Hydrophilic surface: 170.16
 
 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:


MMs03041832
PUBCHEM-ZINC03687085