MMsINC Database Search


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MMsINC code: MMs03283991

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1c2CC(CCc2nc2c1cc(cc2C)C)C

InChI:

InChI=1/C17H19NO2/c1-9-4-5-14-12(7-9)15(17(19)20)13-8-10(2)6-11(3)16(13)18-14/h6,8-9H,4-5,7H2,1-3H3,(H,19,20)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8854 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.44169	SlogP: 2.33988	Reactive groups: 0

Topological Properties
Globularity: 0.0333326	Sterimol/B1: 2.90698	Sterimol/B2: 2.96608	Sterimol/B3: 3.67253
Sterimol/B4: 6.40508	Sterimol/L: 14.6376

Surface and Volume Properties
Accessible surface: 499.124	Positive charged surface: 309.901	Negative charged surface: 184.462	Volume: 268.75
Hydrophobic surface: 398.744	Hydrophilic surface: 100.38

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

search links for this molecule:

Parent related molecule:

MMs03283990
PUBCHEM-ZINC05488600