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PUBCHEM-ZINC03726475

 MMsINC code: MMs03058537
Type: Ionized
Formula: C21H29N2O+
SMILES:   O(C)c1cc(ccc1)C([NH+]1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H28N2O/c1-16(2)17-7-9-18(10-8-17)21(23-13-11-22-12-14-23)19-5-4-6-20(15-19)24-3/h4-10,15-16,21-22H,11-14H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -4.47036  SlogP: 2.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132909  Sterimol/B1: 3.94838  Sterimol/B2: 4.18466  Sterimol/B3: 4.59358
  Sterimol/B4: 9.1553  Sterimol/L: 15.2122 
 
 Surface and Volume Properties
  Accessible surface: 628.565  Positive charged surface: 487.277  Negative charged surface: 141.288  Volume: 359.125
  Hydrophobic surface: 541.174  Hydrophilic surface: 87.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03058536
PUBCHEM-ZINC03726475