MMsINC Database Search


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MMsINC code: MMs01553594

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1Nc2c(N(C(=O)COC(=O)c3ccccc3NC)C1(C)C)cccc2

InChI:

InChI=1/C20H21N3O4/c1-20(2)19(26)22-15-10-6-7-11-16(15)23(20)17(24)12-27-18(25)13-8-4-5-9-14(13)21-3/h4-11,21H,12H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.351 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.45886	SlogP: 2.649	Reactive groups: 0

Topological Properties
Globularity: 0.0333295	Sterimol/B1: 2.52157	Sterimol/B2: 2.58541	Sterimol/B3: 4.09475
Sterimol/B4: 7.59587	Sterimol/L: 16.8748

Surface and Volume Properties
Accessible surface: 606.202	Positive charged surface: 381.516	Negative charged surface: 224.687	Volume: 340.125
Hydrophobic surface: 452.704	Hydrophilic surface: 153.498

Pharmacophoric Properties
Hydrogen bond donors: 2	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.