MMsINC Database Search


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MMsINC code: MMs02618977

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccc1C)CC

InChI:

InChI=1/C18H17N3O3/c1-3-21-13-9-5-4-8-12(13)15(22)14(18(21)24)17(23)20-16-11(2)7-6-10-19-16/h4-10,24H,3H2,1-2H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2136 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.54872	SlogP: 2.82092	Reactive groups: 1

Topological Properties
Globularity: 0.0915075	Sterimol/B1: 2.45405	Sterimol/B2: 4.07742	Sterimol/B3: 4.09212
Sterimol/B4: 7.92833	Sterimol/L: 16.3722

Surface and Volume Properties
Accessible surface: 565.465	Positive charged surface: 350.345	Negative charged surface: 215.12	Volume: 302.25
Hydrophobic surface: 429.836	Hydrophilic surface: 135.629

Pharmacophoric Properties
Hydrogen bond donors: 3	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.