MMsINC Database Search


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MMsINC code: MMs02255246

Type: Tautomer
Formula: C₁₆H₂₇N₃

SMILES:

n1cccc(C)c1N(CCC)CCN1CCCCC1

InChI:

InChI=1/C16H27N3/c1-3-10-19(16-15(2)8-7-9-17-16)14-13-18-11-5-4-6-12-18/h7-9H,3-6,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3112 kcal/mol

Physical Properties
Molecular Weight: 261.413 g/mol	logS: -1.7069	SlogP: 3.09232	Reactive groups: 0

Topological Properties
Globularity: 0.124672	Sterimol/B1: 2.15946	Sterimol/B2: 4.37101	Sterimol/B3: 4.37416
Sterimol/B4: 8.16342	Sterimol/L: 14.0153

Surface and Volume Properties
Accessible surface: 537.688	Positive charged surface: 427.548	Negative charged surface: 110.14	Volume: 292.5
Hydrophobic surface: 505.987	Hydrophilic surface: 31.701

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02255245
NCID-ZINC01602372