MMsINC Database Search


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MMsINC code: MMs02301075

Type: Tautomer
Formula: C₁₈H₂₁N

SMILES:

N1(CCC(CC1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H21N/c1-3-7-16(8-4-1)15-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-10,18H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6227 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -3.51264	SlogP: 4.3326	Reactive groups: 0

Topological Properties
Globularity: 0.113784	Sterimol/B1: 2.36798	Sterimol/B2: 3.57642	Sterimol/B3: 3.9542
Sterimol/B4: 5.85992	Sterimol/L: 15.3522

Surface and Volume Properties
Accessible surface: 515.665	Positive charged surface: 336.971	Negative charged surface: 178.694	Volume: 276.875
Hydrophobic surface: 509.566	Hydrophilic surface: 6.099

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:

MMs02301074
NCID-ZINC01664891