MMsINC Database Search


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MMsINC code: MMs00005101

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

N(C(C)C)c1cc(ccc1C#N)C

InChI:

InChI=1/C11H14N2/c1-8(2)13-11-6-9(3)4-5-10(11)7-12/h4-6,8,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.954 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.66061	SlogP: 2.687	Reactive groups: 0

Topological Properties
Globularity: 0.0960913	Sterimol/B1: 2.15953	Sterimol/B2: 3.08056	Sterimol/B3: 3.51507
Sterimol/B4: 8.05948	Sterimol/L: 10.9621

Surface and Volume Properties
Accessible surface: 406.444	Positive charged surface: 248.3	Negative charged surface: 158.144	Volume: 192.125
Hydrophobic surface: 285.706	Hydrophilic surface: 120.738

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.