MMsINC Database Search


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MMsINC code: MMs00138797

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CCC(OC)=O

InChI:

InChI=1/C19H18N2O3/c1-13-7-9-14(10-8-13)18-15-5-3-4-6-16(15)19(23)21(20-18)12-11-17(22)24-2/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.836 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.61737	SlogP: 2.76632	Reactive groups: 1

Topological Properties
Globularity: 0.0350664	Sterimol/B1: 2.51979	Sterimol/B2: 2.75092	Sterimol/B3: 3.19287
Sterimol/B4: 10.2326	Sterimol/L: 16.4695

Surface and Volume Properties
Accessible surface: 587.164	Positive charged surface: 370.74	Negative charged surface: 216.425	Volume: 312.875
Hydrophobic surface: 502.261	Hydrophilic surface: 84.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.