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CHEMDIV-ZINC06785468

 MMsINC code: MMs01023308
Type: Neutral
Formula: C20H30N4O2
SMILES:   O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)NCCCN1CCCC1
InChI:   InChI=1/C20H30N4O2/c1-14(2)12-18-20(26)23-17-13-15(6-7-16(17)22-18)19(25)21-8-5-11-24-9-3-4-10-24/h6-7,13-14,18,22H,3-5,8-12H2,1-2H3,(H,21,25)(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -3.88986  SlogP: 2.681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278148  Sterimol/B1: 2.28614  Sterimol/B2: 2.45149  Sterimol/B3: 4.74516
  Sterimol/B4: 7.39134  Sterimol/L: 20.7545 
 
 Surface and Volume Properties
  Accessible surface: 677.859  Positive charged surface: 496.438  Negative charged surface: 181.421  Volume: 365.125
  Hydrophobic surface: 500.451  Hydrophilic surface: 177.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01023309
CHEMDIV-ZINC06785468