MMsINC Database Search


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MMsINC code: MMs03283987

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1c2CCCCCc2nc2c1cc(cc2C)C

InChI:

InChI=1/C17H19NO2/c1-10-8-11(2)16-13(9-10)15(17(19)20)12-6-4-3-5-7-14(12)18-16/h8-9H,3-7H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1846 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.44169	SlogP: 2.48398	Reactive groups: 0

Topological Properties
Globularity: 0.0466005	Sterimol/B1: 3.10068	Sterimol/B2: 3.31199	Sterimol/B3: 4.12671
Sterimol/B4: 6.17096	Sterimol/L: 13.9575

Surface and Volume Properties
Accessible surface: 495.205	Positive charged surface: 305.794	Negative charged surface: 184.101	Volume: 268.875
Hydrophobic surface: 415.924	Hydrophilic surface: 79.281

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

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Parent related molecule:

MMs03283986
PUBCHEM-ZINC05488594