MMsINC Database Search


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MMsINC code: MMs02202002

Type: Tautomer
Formula: C₁₂H₁₆N₂

SMILES:

[nH]1cc(c2c1cc(cc2)C)CCCN

InChI:

InChI=1/C12H16N2/c1-9-4-5-11-10(3-2-6-13)8-14-12(11)7-9/h4-5,7-8,14H,2-3,6,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5005 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.07686	SlogP: 2.36759	Reactive groups: 0

Topological Properties
Globularity: 0.0564244	Sterimol/B1: 2.76819	Sterimol/B2: 2.97289	Sterimol/B3: 3.45437
Sterimol/B4: 5.5962	Sterimol/L: 13.6345

Surface and Volume Properties
Accessible surface: 431.741	Positive charged surface: 299.48	Negative charged surface: 128.336	Volume: 205.625
Hydrophobic surface: 316.679	Hydrophilic surface: 115.062

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:

MMs02202001
NANOSIN-ZINC02030303