MMsINC Database Search


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MMsINC code: MMs00843413

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(NC(C)C)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C18H17N3O/c1-12(2)20-18(22)15-11-17(13-7-9-19-10-8-13)21-16-6-4-3-5-14(15)16/h3-12H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.365 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.91101	SlogP: 3.435	Reactive groups: 0

Topological Properties
Globularity: 0.0396245	Sterimol/B1: 2.50503	Sterimol/B2: 4.16877	Sterimol/B3: 4.5019
Sterimol/B4: 8.72502	Sterimol/L: 14.3459

Surface and Volume Properties
Accessible surface: 550.433	Positive charged surface: 350.3	Negative charged surface: 188.272	Volume: 290.625
Hydrophobic surface: 445.63	Hydrophilic surface: 104.803

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.