MMsINC Database Search


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MMsINC code: MMs03188099

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1[nH]nc(c1)-c1cc(ccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C18H17N3O/c1-12-5-3-7-14(9-12)16-11-17(21-20-16)19-18(22)15-8-4-6-13(2)10-15/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)=85.3718 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.44519	SlogP: 3.94584	Reactive groups: 0

Topological Properties
Globularity: 0.00383041	Sterimol/B1: 2.04685	Sterimol/B2: 2.56876	Sterimol/B3: 4.49294
Sterimol/B4: 5.10822	Sterimol/L: 18.1385

Surface and Volume Properties
Accessible surface: 560.13	Positive charged surface: 315.706	Negative charged surface: 244.424	Volume: 290.875
Hydrophobic surface: 459.518	Hydrophilic surface: 100.612

Pharmacophoric Properties
Hydrogen bond donors: 3	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.