MMsINC Database Search


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MMsINC code: MMs00421997

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C17H17N3O2/c1-2-10-19-17(22)15(12-14-9-6-11-18-14)20-16(21)13-7-4-3-5-8-13/h2-9,11-12,18H,1,10H2,(H,19,22)(H,20,21)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9829 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.13522	SlogP: 2.0878	Reactive groups: 0

Topological Properties
Globularity: 0.0507646	Sterimol/B1: 2.88682	Sterimol/B2: 3.36804	Sterimol/B3: 3.88873
Sterimol/B4: 8.49913	Sterimol/L: 16.6184

Surface and Volume Properties
Accessible surface: 566.387	Positive charged surface: 295.321	Negative charged surface: 271.066	Volume: 291.375
Hydrophobic surface: 413.442	Hydrophilic surface: 152.945

Pharmacophoric Properties
Hydrogen bond donors: 3	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.