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MMsINC code: MMs00484886

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C1N(CCC1)C(=O)CN

InChI:

InChI=1/C17H19N3O2/c18-11-16(21)20-9-3-6-15(20)17(22)19-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,15H,3,6,9,11,18H2,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.7 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.77517	SlogP: 1.728	Reactive groups: 0

Topological Properties
Globularity: 0.0873321	Sterimol/B1: 3.9194	Sterimol/B2: 4.2773	Sterimol/B3: 5.02023
Sterimol/B4: 5.38317	Sterimol/L: 15.4579

Surface and Volume Properties
Accessible surface: 549.884	Positive charged surface: 363.749	Negative charged surface: 176.535	Volume: 287.5
Hydrophobic surface: 433.562	Hydrophilic surface: 116.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00484887
BACHEM-ZINC04899437