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MMsINC code: MMs02302005

Type: Tautomer
Formula: C₁₇H₂₁N

SMILES:

N(C(Cc1ccc(cc1)C)c1ccccc1)CC

InChI:

InChI=1/C17H21N/c1-3-18-17(16-7-5-4-6-8-16)13-15-11-9-14(2)10-12-15/h4-12,17-18H,3,13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9708 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -3.75588	SlogP: 3.98379	Reactive groups: 0

Topological Properties
Globularity: 0.116936	Sterimol/B1: 2.13691	Sterimol/B2: 2.77929	Sterimol/B3: 4.21069
Sterimol/B4: 7.42041	Sterimol/L: 15.2127

Surface and Volume Properties
Accessible surface: 513.007	Positive charged surface: 329.447	Negative charged surface: 183.56	Volume: 273.625
Hydrophobic surface: 484.981	Hydrophilic surface: 28.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02302004
NCID-ZINC01665861