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CHEMDIV-ZINC02767334

 MMsINC code: MMs00887784
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(C)C
InChI:   InChI=1/C23H27N3O2/c1-4-28-18-12-10-17(11-13-18)22-16-20(19-8-5-6-9-21(19)25-22)23(27)24-14-7-15-26(2)3/h5-6,8-13,16H,4,7,14-15H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.99198  SlogP: 3.982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190595  Sterimol/B1: 2.48854  Sterimol/B2: 2.93894  Sterimol/B3: 3.44662
  Sterimol/B4: 13.7787  Sterimol/L: 17.5898 
 
 Surface and Volume Properties
  Accessible surface: 714.287  Positive charged surface: 499.378  Negative charged surface: 203.838  Volume: 384.625
  Hydrophobic surface: 624.551  Hydrophilic surface: 89.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00887785
CHEMDIV-ZINC02767334