MMsINC Database Search


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MMsINC code: MMs00137390

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

o1nc(nc1C(C)C)-c1ccc(nc1OCC)-c1ccc(cc1)C

InChI:

InChI=1/C19H21N3O2/c1-5-23-19-15(17-21-18(12(2)3)24-22-17)10-11-16(20-19)14-8-6-13(4)7-9-14/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2297 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -6.04755	SlogP: 4.62912	Reactive groups: 0

Topological Properties
Globularity: 0.0236013	Sterimol/B1: 2.33656	Sterimol/B2: 3.62251	Sterimol/B3: 3.62573
Sterimol/B4: 8.80469	Sterimol/L: 18.5737

Surface and Volume Properties
Accessible surface: 623.422	Positive charged surface: 393.359	Negative charged surface: 224.381	Volume: 325.625
Hydrophobic surface: 502.651	Hydrophilic surface: 120.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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.