MMsINC Database Search


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MMsINC code: MMs01743449

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

n1c2cc(C)c(cc2n(c1)CC)C

InChI:

InChI=1/C11H14N2/c1-4-13-7-12-10-5-8(2)9(3)6-11(10)13/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5422 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.97364	SlogP: 2.93944	Reactive groups: 0

Topological Properties
Globularity: 0.0579045	Sterimol/B1: 2.12612	Sterimol/B2: 3.28129	Sterimol/B3: 3.47478
Sterimol/B4: 5.33193	Sterimol/L: 11.3014

Surface and Volume Properties
Accessible surface: 389.471	Positive charged surface: 262.099	Negative charged surface: 127.372	Volume: 187.625
Hydrophobic surface: 338.469	Hydrophilic surface: 51.002

Pharmacophoric Properties
Hydrogen bond donors: 0	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.