MMsINC Database Search


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MMsINC code: MMs00844154

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc(cc3)C(=O)NC2CCCC2)cc1

InChI:

InChI=1/C20H21N3O2/c1-25-17-9-7-16(8-10-17)23-13-21-18-12-14(6-11-19(18)23)20(24)22-15-4-2-3-5-15/h6-13,15H,2-5H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8702 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.67488	SlogP: 3.7065	Reactive groups: 0

Topological Properties
Globularity: 0.0375197	Sterimol/B1: 2.09854	Sterimol/B2: 3.21136	Sterimol/B3: 3.81986
Sterimol/B4: 8.19521	Sterimol/L: 18.2741

Surface and Volume Properties
Accessible surface: 617.866	Positive charged surface: 417.104	Negative charged surface: 200.761	Volume: 331
Hydrophobic surface: 542.942	Hydrophilic surface: 74.924

Pharmacophoric Properties
Hydrogen bond donors: 1	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.