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CHEMSTAR-ZINC04030269

 MMsINC code: MMs01088840
Type: Ionized
Formula: C21H23N2O+
SMILES:   O(Cc1ccccc1)c1cc2c3CCCC4[NH2+]CCn(c34)c2cc1
InChI:   InChI=1/C21H22N2O/c1-2-5-15(6-3-1)14-24-16-9-10-20-18(13-16)17-7-4-8-19-21(17)23(20)12-11-22-19/h1-3,5-6,9-10,13,19,22H,4,7-8,11-12,14H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.428 g/mol  logS: -3.99235  SlogP: 3.80297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403751  Sterimol/B1: 3.61051  Sterimol/B2: 3.65907  Sterimol/B3: 4.40361
  Sterimol/B4: 5.66076  Sterimol/L: 17.6615 
 
 Surface and Volume Properties
  Accessible surface: 598.236  Positive charged surface: 424.838  Negative charged surface: 167.141  Volume: 328.25
  Hydrophobic surface: 543.013  Hydrophilic surface: 55.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01088839
CHEMSTAR-ZINC04030269