MMsINC Database Search


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MMsINC code: MMs00123210

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)Nc1ncc(cc1)C)cccc2

InChI:

InChI=1/C18H17N3O3/c1-3-21-13-7-5-4-6-12(13)16(22)15(18(21)24)17(23)20-14-9-8-11(2)10-19-14/h4-10,22H,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)=80.1874 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.3301	SlogP: 2.66432	Reactive groups: 0

Topological Properties
Globularity: 0.0310607	Sterimol/B1: 2.32525	Sterimol/B2: 2.48742	Sterimol/B3: 3.52678
Sterimol/B4: 8.02075	Sterimol/L: 17.1145

Surface and Volume Properties
Accessible surface: 568.302	Positive charged surface: 349.187	Negative charged surface: 219.114	Volume: 304.5
Hydrophobic surface: 423.54	Hydrophilic surface: 144.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.