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MMsINC code: MMs02853373

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

N(C(Cc1ccccc1)c1ccccc1)(CC=C)C

InChI:

InChI=1/C18H21N/c1-3-14-19(2)18(17-12-8-5-9-13-17)15-16-10-6-4-7-11-16/h3-13,18H,1,14-15H2,2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6881 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -3.58193	SlogP: 4.18367	Reactive groups: 0

Topological Properties
Globularity: 0.166915	Sterimol/B1: 2.21076	Sterimol/B2: 5.36435	Sterimol/B3: 5.52208
Sterimol/B4: 5.76604	Sterimol/L: 14.1698

Surface and Volume Properties
Accessible surface: 506.851	Positive charged surface: 310.533	Negative charged surface: 196.318	Volume: 283.5
Hydrophobic surface: 462.168	Hydrophilic surface: 44.683

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02853374
PUBCHEM-ZINC02017643