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NANOSIN-ZINC02683935

 MMsINC code: MMs02202301
Type: Neutral
Formula: C21H27N3O2
SMILES:   O=C(NC(C(=O)NCCN(C)C)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27N3O2/c1-16(20(25)22-14-15-24(2)3)23-21(26)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,22,25)(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -3.63261  SlogP: 2.001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828674  Sterimol/B1: 2.059  Sterimol/B2: 5.21868  Sterimol/B3: 5.99671
  Sterimol/B4: 6.00414  Sterimol/L: 18.8333 
 
 Surface and Volume Properties
  Accessible surface: 667.708  Positive charged surface: 462.355  Negative charged surface: 205.353  Volume: 365.5
  Hydrophobic surface: 580.308  Hydrophilic surface: 87.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02202302
NANOSIN-ZINC02683935