MMsINC Database Search


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MMsINC code: MMs03483558

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

n1ccccc1NC1CC1c1ccccc1

InChI:

InChI=1/C14H14N2/c1-2-6-11(7-3-1)12-10-13(12)16-14-8-4-5-9-15-14/h1-9,12-13H,10H2,(H,15,16)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8253 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -2.289	SlogP: 3.0496	Reactive groups: 0

Topological Properties
Globularity: 0.113899	Sterimol/B1: 3.17946	Sterimol/B2: 3.18977	Sterimol/B3: 4.66401
Sterimol/B4: 4.7377	Sterimol/L: 14.1963

Surface and Volume Properties
Accessible surface: 454.815	Positive charged surface: 276.05	Negative charged surface: 178.765	Volume: 223.125
Hydrophobic surface: 390.107	Hydrophilic surface: 64.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.