MMsINC Database Search


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MMsINC code: MMs03212429

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

n1(c2c(cccc2)cc1)CCN(C)c1ccccc1

InChI:

InChI=1/C17H18N2/c1-18(16-8-3-2-4-9-16)13-14-19-12-11-15-7-5-6-10-17(15)19/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4249 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -3.29054	SlogP: 4.0441	Reactive groups: 0

Topological Properties
Globularity: 0.0237087	Sterimol/B1: 1.969	Sterimol/B2: 2.54407	Sterimol/B3: 2.94886
Sterimol/B4: 7.30092	Sterimol/L: 15.5345

Surface and Volume Properties
Accessible surface: 501.402	Positive charged surface: 302.959	Negative charged surface: 192.586	Volume: 267.75
Hydrophobic surface: 478.583	Hydrophilic surface: 22.819

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.