MMsINC Database Search


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MMsINC code: MMs01582260

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)\C(=C/c1ccncc1)\C#N

InChI:

InChI=1/C18H17N3O/c1-12-8-13(2)17(14(3)9-12)21-18(22)16(11-19)10-15-4-6-20-7-5-15/h4-10H,1-3H3,(H,21,22)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6819 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.78437	SlogP: 3.55254	Reactive groups: 0

Topological Properties
Globularity: 0.0321207	Sterimol/B1: 2.22325	Sterimol/B2: 4.02268	Sterimol/B3: 4.36847
Sterimol/B4: 5.2584	Sterimol/L: 16.9055

Surface and Volume Properties
Accessible surface: 554.106	Positive charged surface: 341.208	Negative charged surface: 212.898	Volume: 295.125
Hydrophobic surface: 464.822	Hydrophilic surface: 89.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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.