MMsINC Database Search


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MMsINC code: MMs02138385

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C1c2c(n(c3c2cccc3)C)CCC1Cn1ccnc1

InChI:

InChI=1/C17H17N3O/c1-19-14-5-3-2-4-13(14)16-15(19)7-6-12(17(16)21)10-20-9-8-18-11-20/h2-5,8-9,11-12H,6-7,10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8816 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.46131	SlogP: 3.44567	Reactive groups: 0

Topological Properties
Globularity: 0.0489279	Sterimol/B1: 2.65212	Sterimol/B2: 2.70954	Sterimol/B3: 3.569
Sterimol/B4: 7.76035	Sterimol/L: 13.4706

Surface and Volume Properties
Accessible surface: 499.352	Positive charged surface: 367.455	Negative charged surface: 126.336	Volume: 274.5
Hydrophobic surface: 452.642	Hydrophilic surface: 46.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.