MMsINC Database Search


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MMsINC code: MMs00839338

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])c1c2CC(CCc2nc2c1cccc2)CC

InChI:

InChI=1/C16H17NO2/c1-2-10-7-8-14-12(9-10)15(16(18)19)11-5-3-4-6-13(11)17-14/h3-6,10H,2,7-9H2,1H3,(H,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1934 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.32252	SlogP: 2.11314	Reactive groups: 0

Topological Properties
Globularity: 0.0352727	Sterimol/B1: 2.55836	Sterimol/B2: 3.43732	Sterimol/B3: 4.32902
Sterimol/B4: 5.01482	Sterimol/L: 14.8035

Surface and Volume Properties
Accessible surface: 471.188	Positive charged surface: 276.927	Negative charged surface: 189.129	Volume: 250.25
Hydrophobic surface: 360.608	Hydrophilic surface: 110.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00839337
CHEMDIV-ZINC00205027