MMsINC Database Search


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MMsINC code: MMs02675362

Type: Neutral
Formula: C₁₄H₁₈N₂

SMILES:

n1c2c(ccc1)c(C)c(N(CC)CC)cc2

InChI:

InChI=1/C14H18N2/c1-4-16(5-2)14-9-8-13-12(11(14)3)7-6-10-15-13/h6-10H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.33 kcal/mol

Physical Properties
Molecular Weight: 214.312 g/mol	logS: -2.71572	SlogP: 3.38942	Reactive groups: 0

Topological Properties
Globularity: 0.188219	Sterimol/B1: 2.29412	Sterimol/B2: 3.98371	Sterimol/B3: 4.70236
Sterimol/B4: 6.06441	Sterimol/L: 12.892

Surface and Volume Properties
Accessible surface: 442.825	Positive charged surface: 299.787	Negative charged surface: 137.647	Volume: 235.75
Hydrophobic surface: 368.989	Hydrophilic surface: 73.836

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.