MMsINC Database Search


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MMsINC code: MMs00095360

Type: Neutral
Formula: C₁₄H₁₈N₂

SMILES:

n1(c(ccc1C)C)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H18N2/c1-11-5-6-12(2)16(11)14-9-7-13(8-10-14)15(3)4/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5974 kcal/mol

Physical Properties
Molecular Weight: 214.312 g/mol	logS: -2.10016	SlogP: 3.16014	Reactive groups: 0

Topological Properties
Globularity: 0.106283	Sterimol/B1: 2.24048	Sterimol/B2: 2.62143	Sterimol/B3: 4.13503
Sterimol/B4: 7.06793	Sterimol/L: 13.1799

Surface and Volume Properties
Accessible surface: 459.35	Positive charged surface: 329.733	Negative charged surface: 129.617	Volume: 238.75
Hydrophobic surface: 452.301	Hydrophilic surface: 7.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.