MMsINC Database Search


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MMsINC code: MMs00201719

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1C(C(=O)C)C(N(Cc2cccnc2)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H21N3O3/c1-13(24)17-18(15-6-8-16(9-7-15)22(2)3)23(20(26)19(17)25)12-14-5-4-10-21-11-14/h4-11,17-18H,12H2,1-3H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5691 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -2.43757	SlogP: 2.3673	Reactive groups: 0

Topological Properties
Globularity: 0.189861	Sterimol/B1: 1.98364	Sterimol/B2: 3.27273	Sterimol/B3: 5.63589
Sterimol/B4: 9.17105	Sterimol/L: 15.4425

Surface and Volume Properties
Accessible surface: 598.821	Positive charged surface: 408.159	Negative charged surface: 190.661	Volume: 340.25
Hydrophobic surface: 479.214	Hydrophilic surface: 119.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00201721 ASINEX-ZINC00870976	MMs00201723 ASINEX-ZINC00870976	MMs00201720 ASINEX-ZINC00870976
MMs00201722 ASINEX-ZINC00870976