MMsINC Database Search


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MMsINC code: MMs02967531

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NCCc1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C20H23N3O2/c1-15-10-12-23-14-17(22-19(23)13-15)9-11-21-20(24)8-5-16-3-6-18(25-2)7-4-16/h3-4,6-7,10,12-14H,5,8-9,11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4399 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.06831	SlogP: 3.07074	Reactive groups: 0

Topological Properties
Globularity: 0.0227773	Sterimol/B1: 2.12228	Sterimol/B2: 3.23077	Sterimol/B3: 3.91813
Sterimol/B4: 5.99228	Sterimol/L: 23.3036

Surface and Volume Properties
Accessible surface: 658.253	Positive charged surface: 448.279	Negative charged surface: 209.974	Volume: 342.25
Hydrophobic surface: 569.621	Hydrophilic surface: 88.632

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.