MMsINC Database Search


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MMsINC code: MMs02142149

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1cc(cc(c1)C)C)Nc1nc2c(cc1)cccc2

InChI:

InChI=1/C18H17N3O/c1-12-9-13(2)11-15(10-12)19-18(22)21-17-8-7-14-5-3-4-6-16(14)20-17/h3-11H,1-2H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5704 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.09969	SlogP: 4.49564	Reactive groups: 0

Topological Properties
Globularity: 0.0314118	Sterimol/B1: 2.20146	Sterimol/B2: 3.81252	Sterimol/B3: 4.40499
Sterimol/B4: 5.87964	Sterimol/L: 16.7495

Surface and Volume Properties
Accessible surface: 556.91	Positive charged surface: 335.307	Negative charged surface: 216.01	Volume: 289.125
Hydrophobic surface: 474.828	Hydrophilic surface: 82.082

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.