MMsINC Database Search


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MMsINC code: MMs03074578

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

o1cccc1C(=O)NCCn1c2c(c3c1nc(cc3C)C)cccc2

InChI:

InChI=1/C20H19N3O2/c1-13-12-14(2)22-19-18(13)15-6-3-4-7-16(15)23(19)10-9-21-20(24)17-8-5-11-25-17/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5719 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -6.3463	SlogP: 4.09574	Reactive groups: 0

Topological Properties
Globularity: 0.0466317	Sterimol/B1: 3.18305	Sterimol/B2: 3.82192	Sterimol/B3: 5.80858
Sterimol/B4: 6.9457	Sterimol/L: 17.3794

Surface and Volume Properties
Accessible surface: 615.629	Positive charged surface: 352.75	Negative charged surface: 250.956	Volume: 327
Hydrophobic surface: 553.301	Hydrophilic surface: 62.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.