MMsINC Database Search


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MMsINC code: MMs01924501

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1cccnc1)C)C

InChI:

InChI=1/C18H17N3O2/c1-12-5-6-13-9-15(17(22)20-16(13)8-12)11-21(2)18(23)14-4-3-7-19-10-14/h3-10H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6737 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.27504	SlogP: 2.49772	Reactive groups: 0

Topological Properties
Globularity: 0.0853263	Sterimol/B1: 2.52399	Sterimol/B2: 3.67568	Sterimol/B3: 5.03827
Sterimol/B4: 5.6476	Sterimol/L: 16.4881

Surface and Volume Properties
Accessible surface: 548.217	Positive charged surface: 369.911	Negative charged surface: 178.306	Volume: 293.75
Hydrophobic surface: 442.029	Hydrophilic surface: 106.188

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.