MMsINC Database Search


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MMsINC code: MMs01767402

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1cc2C=C(CN(C(=O)c3ncccc3)C)C(=O)Nc2cc1

InChI:

InChI=1/C18H17N3O3/c1-21(18(23)16-5-3-4-8-19-16)11-13-9-12-10-14(24-2)6-7-15(12)20-17(13)22/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)=89.4743 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.00442	SlogP: 2.1979	Reactive groups: 0

Topological Properties
Globularity: 0.0752691	Sterimol/B1: 3.11183	Sterimol/B2: 3.20895	Sterimol/B3: 4.28036
Sterimol/B4: 7.07888	Sterimol/L: 16.6129

Surface and Volume Properties
Accessible surface: 549.443	Positive charged surface: 389.538	Negative charged surface: 159.905	Volume: 306.625
Hydrophobic surface: 443.999	Hydrophilic surface: 105.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.