MMsINC Database Search


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MMsINC code: MMs00455520

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C(N1CCc2c1cccc2)\C=C(/O)\N1CCc2c1cccc2

InChI:

InChI=1/C19H18N2O2/c22-18(20-11-9-14-5-1-3-7-16(14)20)13-19(23)21-12-10-15-6-2-4-8-17(15)21/h1-8,13,22H,9-12H2/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7006 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.80633	SlogP: 3.03774	Reactive groups: 0

Topological Properties
Globularity: 0.0650581	Sterimol/B1: 2.58525	Sterimol/B2: 4.40677	Sterimol/B3: 4.70338
Sterimol/B4: 4.99496	Sterimol/L: 16.0476

Surface and Volume Properties
Accessible surface: 544.556	Positive charged surface: 347.456	Negative charged surface: 197.1	Volume: 296.125
Hydrophobic surface: 484.695	Hydrophilic surface: 59.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00455521
AURORAFEINCHEMIE-ZINC03027921