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COMGENEX-ZINC04378435

 MMsINC code: MMs01134339
Type: Neutral
Formula: C18H30N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CC=C)C(=O)NCC
InChI:   InChI=1/C18H30N4O2/c1-6-10-21(18(24)19-7-2)14-17(23)22(12-15(3)4)13-16-9-8-11-20(16)5/h6,8-9,11,15H,1,7,10,12-14H2,2-5H3,(H,19,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.464 g/mol  logS: -1.37716  SlogP: 2.8528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207219  Sterimol/B1: 2.54052  Sterimol/B2: 5.79888  Sterimol/B3: 6.54945
  Sterimol/B4: 7.34363  Sterimol/L: 15.4442 
 
 Surface and Volume Properties
  Accessible surface: 628.771  Positive charged surface: 439.726  Negative charged surface: 189.045  Volume: 357.875
  Hydrophobic surface: 454.556  Hydrophilic surface: 174.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.