MMsINC Database Search


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MMsINC code: MMs00832556

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1C2=C(Nc3c(N(C(=O)C)C2c2ccncc2)cccc3)CCC1

InChI:

InChI=1/C20H19N3O2/c1-13(24)23-17-7-3-2-5-15(17)22-16-6-4-8-18(25)19(16)20(23)14-9-11-21-12-10-14/h2-3,5,7,9-12,20,22H,4,6,8H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.068 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -2.97016	SlogP: 3.7039	Reactive groups: 1

Topological Properties
Globularity: 0.418324	Sterimol/B1: 2.55723	Sterimol/B2: 3.47053	Sterimol/B3: 7.27878
Sterimol/B4: 7.73208	Sterimol/L: 12.3075

Surface and Volume Properties
Accessible surface: 530.689	Positive charged surface: 364.28	Negative charged surface: 166.409	Volume: 317.25
Hydrophobic surface: 440.027	Hydrophilic surface: 90.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.