MMsINC Database Search


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MMsINC code: MMs03280216

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(N1CCCCC1CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H21NO/c1-2-15-10-5-6-13-19(15)18(20)17-12-7-9-14-8-3-4-11-16(14)17/h3-4,7-9,11-12,15H,2,5-6,10,13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5272 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.58603	SlogP: 4.2445	Reactive groups: 0

Topological Properties
Globularity: 0.16113	Sterimol/B1: 2.49725	Sterimol/B2: 2.78215	Sterimol/B3: 5.00468
Sterimol/B4: 6.35691	Sterimol/L: 13.1782

Surface and Volume Properties
Accessible surface: 493.798	Positive charged surface: 324.837	Negative charged surface: 161.092	Volume: 278.875
Hydrophobic surface: 457.829	Hydrophilic surface: 35.969

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: no related molecules available.