MMsINC Database Search


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MMsINC code: MMs02410302

Type: Tautomer
Formula: C₁₅H₂₂N₂

SMILES:

N1CC(c2c1cccc2)CCN1CCCCC1

InChI:

InChI=1/C15H22N2/c1-4-9-17(10-5-1)11-8-13-12-16-15-7-3-2-6-14(13)15/h2-3,6-7,13,16H,1,4-5,8-12H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.361 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -2.09358	SlogP: 3.0717	Reactive groups: 0

Topological Properties
Globularity: 0.0564439	Sterimol/B1: 2.52767	Sterimol/B2: 3.16143	Sterimol/B3: 3.35592
Sterimol/B4: 6.29454	Sterimol/L: 14.6943

Surface and Volume Properties
Accessible surface: 486.967	Positive charged surface: 377.496	Negative charged surface: 109.471	Volume: 251.875
Hydrophobic surface: 448.052	Hydrophilic surface: 38.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02410301
NCID-ZINC04824541