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PUBCHEM-ZINC03622145

 MMsINC code: MMs03024550
Type: Neutral
Formula: C21H26N2O2
SMILES:   O(C(=O)N(C)C)C1CCCNC1C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H26N2O2/c1-23(2)21(24)25-18-14-9-15-22-20(18)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,9,14-15H2,1-2H3/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.52509  SlogP: 3.6373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.382309  Sterimol/B1: 3.89101  Sterimol/B2: 4.70971  Sterimol/B3: 5.52368
  Sterimol/B4: 6.01401  Sterimol/L: 14.6838 
 
 Surface and Volume Properties
  Accessible surface: 592.221  Positive charged surface: 434.215  Negative charged surface: 158.006  Volume: 349.375
  Hydrophobic surface: 569.898  Hydrophilic surface: 22.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03024551
PUBCHEM-ZINC03622145