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IBS-ZINC05478655

 MMsINC code: MMs01952138
Type: Neutral
Formula: C13H29N3
SMILES:   N(CCCN(C)C)C1CC(N(CC1C)C)C
InChI:   InChI=1/C13H29N3/c1-11-10-16(5)12(2)9-13(11)14-7-6-8-15(3)4/h11-14H,6-10H2,1-5H3/t11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.396 g/mol  logS: -0.43639  SlogP: 1.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108169  Sterimol/B1: 2.20962  Sterimol/B2: 3.36065  Sterimol/B3: 4.13227
  Sterimol/B4: 7.72977  Sterimol/L: 14.4582 
 
 Surface and Volume Properties
  Accessible surface: 510.429  Positive charged surface: 455.207  Negative charged surface: 55.2216  Volume: 266.5
  Hydrophobic surface: 462.593  Hydrophilic surface: 47.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01952139
IBS-ZINC05478655