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MMsINC code: MMs02845655

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

[nH]1c2c(cccc2)c(CC(N)C)c1-c1ccccc1

InChI:

InChI=1/C17H18N2/c1-12(18)11-15-14-9-5-6-10-16(14)19-17(15)13-7-3-2-4-8-13/h2-10,12,19H,11,18H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7563 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.12356	SlogP: 3.72457	Reactive groups: 0

Topological Properties
Globularity: 0.123586	Sterimol/B1: 2.02476	Sterimol/B2: 3.25169	Sterimol/B3: 3.88265
Sterimol/B4: 8.30068	Sterimol/L: 13.8106

Surface and Volume Properties
Accessible surface: 480.58	Positive charged surface: 302.295	Negative charged surface: 174.243	Volume: 266.625
Hydrophobic surface: 404.714	Hydrophilic surface: 75.866

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

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

MMs02845656
PUBCHEM-ZINC02005164