MMsINC Database Search


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MMsINC code: MMs02547331

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])\C=C\c1n2c(nc1-c1ccc(cc1)C)C(=CC=C2)C

InChI:

InChI=1/C18H16N2O2/c1-12-5-7-14(8-6-12)17-15(9-10-16(21)22)20-11-3-4-13(2)18(20)19-17/h3-11H,1-2H3,(H,21,22)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.706 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.39036	SlogP: 2.50922	Reactive groups: 0

Topological Properties
Globularity: 0.046546	Sterimol/B1: 2.89296	Sterimol/B2: 3.45522	Sterimol/B3: 3.57958
Sterimol/B4: 8.10308	Sterimol/L: 14.6899

Surface and Volume Properties
Accessible surface: 549.264	Positive charged surface: 293.671	Negative charged surface: 255.593	Volume: 288
Hydrophobic surface: 437.327	Hydrophilic surface: 111.937

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:

MMs02547330
OAKWOOD-ZINC02599603