MMsINC Database Search


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MMsINC code: MMs00115260

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H17N3O2/c1-13-6-8-14(9-7-13)20-17(22)10-11-21-12-19-16-5-3-2-4-15(16)18(21)23/h2-9,12H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7815 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.33401	SlogP: 3.13942	Reactive groups: 0

Topological Properties
Globularity: 0.0274773	Sterimol/B1: 2.82627	Sterimol/B2: 3.30169	Sterimol/B3: 3.80968
Sterimol/B4: 3.92892	Sterimol/L: 19.4978

Surface and Volume Properties
Accessible surface: 569.619	Positive charged surface: 351.305	Negative charged surface: 218.314	Volume: 299.25
Hydrophobic surface: 462.45	Hydrophilic surface: 107.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.