MMsINC Database Search


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MMsINC code: MMs02931581

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)\C=C/1\C(NN(C\1=O)c1ccc(cc1)CC)=C

InChI:

InChI=1/C19H18N2O2/c1-3-14-4-8-16(9-5-14)21-19(23)18(13(2)20-21)12-15-6-10-17(22)11-7-15/h4-12,20,22H,2-3H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.595 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.79939	SlogP: 3.40307	Reactive groups: 1

Topological Properties
Globularity: 0.0294556	Sterimol/B1: 2.19167	Sterimol/B2: 3.86271	Sterimol/B3: 3.98274
Sterimol/B4: 4.26508	Sterimol/L: 18.8897

Surface and Volume Properties
Accessible surface: 559.084	Positive charged surface: 332.31	Negative charged surface: 226.774	Volume: 302.375
Hydrophobic surface: 408.196	Hydrophilic surface: 150.888

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.