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ENAMINE-ZINC02654007

 MMsINC code: MMs01277459
Type: Ionized
Formula: C22H30N3O2+
SMILES:   O=C(NC(C(C)C)C(=O)NCC([NH+](C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29N3O2/c1-16(2)20(24-21(26)18-13-9-6-10-14-18)22(27)23-15-19(25(3)4)17-11-7-5-8-12-17/h5-14,16,19-20H,15H2,1-4H3,(H,23,27)(H,24,26)/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -4.07573  SlogP: 1.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183761  Sterimol/B1: 2.51297  Sterimol/B2: 3.05236  Sterimol/B3: 6.64283
  Sterimol/B4: 8.76245  Sterimol/L: 16.2396 
 
 Surface and Volume Properties
  Accessible surface: 663.703  Positive charged surface: 456.83  Negative charged surface: 206.873  Volume: 394.875
  Hydrophobic surface: 540.082  Hydrophilic surface: 123.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01277458
ENAMINE-ZINC02654007