MMsINC Database Search


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MMsINC code: MMs02272889

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O1c2c(CC1C)cc(cc2)-c1nc(nc(c1)-c1ccc(OC)cc1)N

InChI:

InChI=1/C20H19N3O2/c1-12-9-15-10-14(5-8-19(15)25-12)18-11-17(22-20(21)23-18)13-3-6-16(24-2)7-4-13/h3-8,10-12H,9H2,1-2H3,(H2,21,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8531 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -6.01256	SlogP: 3.72477	Reactive groups: 0

Topological Properties
Globularity: 0.0176727	Sterimol/B1: 2.05115	Sterimol/B2: 3.33026	Sterimol/B3: 4.24096
Sterimol/B4: 7.63666	Sterimol/L: 18.4135

Surface and Volume Properties
Accessible surface: 613.519	Positive charged surface: 399.036	Negative charged surface: 202.804	Volume: 321.5
Hydrophobic surface: 450.751	Hydrophilic surface: 162.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.