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PUBCHEM-ZINC03686689

 MMsINC code: MMs03041627
Type: Ionized
Formula: C25H30N3O+
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(c1CCCC[NH3+])c(ccc2C)C
InChI:   InChI=1/C25H29N3O/c1-4-29-21-13-12-19(18-9-7-15-27-25(18)21)24-20(8-5-6-14-26)22-16(2)10-11-17(3)23(22)28-24/h7,9-13,15,28H,4-6,8,14,26H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.535 g/mol  logS: -5.77602  SlogP: 4.96321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176957  Sterimol/B1: 2.82501  Sterimol/B2: 6.90478  Sterimol/B3: 7.40134
  Sterimol/B4: 7.55989  Sterimol/L: 16.8187 
 
 Surface and Volume Properties
  Accessible surface: 721.239  Positive charged surface: 532.141  Negative charged surface: 182.315  Volume: 409.625
  Hydrophobic surface: 582.528  Hydrophilic surface: 138.711
 
 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:


MMs03041626
PUBCHEM-ZINC03686689