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CHEMDIV-ZINC06866132

 MMsINC code: MMs01048371
Type: Neutral
Formula: C19H30N4O2
SMILES:   o1nc(c2cc(ccc12)C)CNC(=O)NCCCN(CCCC)CC
InChI:   InChI=1/C19H30N4O2/c1-4-6-11-23(5-2)12-7-10-20-19(24)21-14-17-16-13-15(3)8-9-18(16)25-22-17/h8-9,13H,4-7,10-12,14H2,1-3H3,(H2,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.475 g/mol  logS: -3.96317  SlogP: 3.71392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044262  Sterimol/B1: 2.5398  Sterimol/B2: 3.22656  Sterimol/B3: 4.88905
  Sterimol/B4: 8.42309  Sterimol/L: 19.0282 
 
 Surface and Volume Properties
  Accessible surface: 705.264  Positive charged surface: 496.037  Negative charged surface: 204.488  Volume: 363.25
  Hydrophobic surface: 555.638  Hydrophilic surface: 149.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01048372
CHEMDIV-ZINC06866132