MMsINC Database Search


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MMsINC code: MMs00840882

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(CCCC(=O)Nc2cc(ccc2)C)C(=O)c2ncccc12

InChI:

InChI=1/C18H17N3O3/c1-12-5-2-6-13(11-12)20-15(22)8-4-10-21-17(23)14-7-3-9-19-16(14)18(21)24/h2-3,5-7,9,11H,4,8,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1106 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.38355	SlogP: 2.40492	Reactive groups: 0

Topological Properties
Globularity: 0.0438746	Sterimol/B1: 3.11695	Sterimol/B2: 3.79172	Sterimol/B3: 4.82758
Sterimol/B4: 5.12349	Sterimol/L: 19.148

Surface and Volume Properties
Accessible surface: 582.527	Positive charged surface: 363.637	Negative charged surface: 218.89	Volume: 304.875
Hydrophobic surface: 438.31	Hydrophilic surface: 144.217

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.