MMsINC Database Search


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MMsINC code: MMs00224848

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O1c2cc(ccc2OC1)CCNC(=O)C1=CN(c2nc(ccc2C1=O)C)CC

InChI:

InChI=1/C21H21N3O4/c1-3-24-11-16(19(25)15-6-4-13(2)23-20(15)24)21(26)22-9-8-14-5-7-17-18(10-14)28-12-27-17/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3075 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -3.69896	SlogP: 2.38409	Reactive groups: 1

Topological Properties
Globularity: 0.0313932	Sterimol/B1: 2.28923	Sterimol/B2: 2.74225	Sterimol/B3: 4.79544
Sterimol/B4: 7.9869	Sterimol/L: 20.589

Surface and Volume Properties
Accessible surface: 657.51	Positive charged surface: 438.749	Negative charged surface: 218.761	Volume: 356.875
Hydrophobic surface: 492.751	Hydrophilic surface: 164.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.