MMsINC Database Search


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MMsINC code: MMs00839332

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

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

InChI:

InChI=1/C17H19NO2/c1-2-5-11-8-9-15-13(10-11)16(17(19)20)12-6-3-4-7-14(12)18-15/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0514 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.83774	SlogP: 2.50324	Reactive groups: 0

Topological Properties
Globularity: 0.0299546	Sterimol/B1: 2.82317	Sterimol/B2: 3.18131	Sterimol/B3: 4.56668
Sterimol/B4: 4.88332	Sterimol/L: 16.0937

Surface and Volume Properties
Accessible surface: 501.966	Positive charged surface: 305.312	Negative charged surface: 191.463	Volume: 269.625
Hydrophobic surface: 391.22	Hydrophilic surface: 110.746

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:

MMs00839331
CHEMDIV-ZINC00205014