MMsINC Database Search


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MMsINC code: MMs02755959

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])C(Cc1c2c(n(c1)-c1ccccc1C)cccc2)C

InChI:

InChI=1/C19H19NO2/c1-13-7-3-5-9-17(13)20-12-15(11-14(2)19(21)22)16-8-4-6-10-18(16)20/h3-10,12,14H,11H2,1-2H3,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7016 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -3.92813	SlogP: 2.86739	Reactive groups: 0

Topological Properties
Globularity: 0.103806	Sterimol/B1: 2.2798	Sterimol/B2: 4.70613	Sterimol/B3: 4.83285
Sterimol/B4: 5.96851	Sterimol/L: 14.3812

Surface and Volume Properties
Accessible surface: 538.186	Positive charged surface: 295.517	Negative charged surface: 240.17	Volume: 297.875
Hydrophobic surface: 430.157	Hydrophilic surface: 108.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02755958
PUBCHEM-ZINC01009174