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MMsINC code: MMs02213911

Type: Tautomer
Formula: C₁₈H₂₂N₂

SMILES:

N1(CCN(CC1)Cc1ccccc1)c1ccccc1C

InChI:

InChI=1/C18H22N2/c1-16-7-5-6-10-18(16)20-13-11-19(12-14-20)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.474 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.28739	SlogP: 3.58362	Reactive groups: 0

Topological Properties
Globularity: 0.123112	Sterimol/B1: 2.04514	Sterimol/B2: 3.482	Sterimol/B3: 5.02223
Sterimol/B4: 6.72711	Sterimol/L: 15.4438

Surface and Volume Properties
Accessible surface: 527.634	Positive charged surface: 356.42	Negative charged surface: 171.214	Volume: 290
Hydrophobic surface: 509.899	Hydrophilic surface: 17.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02213910
NCID-ZINC00282744