MMsINC Database Search


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MMsINC code: MMs02314053

Type: Tautomer
Formula: C₁₁H₁₈N₂

SMILES:

[nH]1cccc1CNC1CCCCC1

InChI:

InChI=1/C11H18N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h4,7-8,10,12-13H,1-3,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.22451 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.19266	SlogP: 2.7034	Reactive groups: 0

Topological Properties
Globularity: 0.0691961	Sterimol/B1: 2.54078	Sterimol/B2: 3.15098	Sterimol/B3: 3.75813
Sterimol/B4: 4.32854	Sterimol/L: 13.4307

Surface and Volume Properties
Accessible surface: 414.909	Positive charged surface: 303.126	Negative charged surface: 111.782	Volume: 199
Hydrophobic surface: 339.351	Hydrophilic surface: 75.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02314052
NCID-ZINC01679471