MMsINC Database Search


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MMsINC code: MMs00841881

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NC2CC2)cc1

InChI:

InChI=1/C20H21N3O2/c1-3-25-17-9-7-16(8-10-17)23-13(2)21-18-12-14(4-11-19(18)23)20(24)22-15-5-6-15/h4,7-12,15H,3,5-6H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6074 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.59084	SlogP: 3.62482	Reactive groups: 0

Topological Properties
Globularity: 0.0320384	Sterimol/B1: 2.22971	Sterimol/B2: 3.11006	Sterimol/B3: 3.75474
Sterimol/B4: 9.26826	Sterimol/L: 19.0183

Surface and Volume Properties
Accessible surface: 635.004	Positive charged surface: 402.186	Negative charged surface: 232.818	Volume: 338.75
Hydrophobic surface: 493.009	Hydrophilic surface: 141.995

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.