MMsINC Database Search


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MMsINC code: MMs00909213

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1Nc2c(C=C1C(=O)NC(C)c1ccccc1)c(ncc2)C

InChI:

InChI=1/C18H17N3O2/c1-11(13-6-4-3-5-7-13)20-17(22)15-10-14-12(2)19-9-8-16(14)21-18(15)23/h3-11H,1-2H3,(H,20,22)(H,21,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4507 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.54771	SlogP: 2.69842	Reactive groups: 0

Topological Properties
Globularity: 0.0522856	Sterimol/B1: 2.00034	Sterimol/B2: 2.94956	Sterimol/B3: 4.51634
Sterimol/B4: 6.73946	Sterimol/L: 16.2511

Surface and Volume Properties
Accessible surface: 543.438	Positive charged surface: 343.437	Negative charged surface: 200.002	Volume: 295.5
Hydrophobic surface: 424.319	Hydrophilic surface: 119.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.