MMsINC Database Search


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MMsINC code: MMs00336534

Type: Tautomer
Formula: C₁₆H₂₁N₃O₄

SMILES:

OC1=C(C(=O)C)C(N(CCCNCCO)C1=O)c1cccnc1

InChI:

InChI=1/C16H21N3O4/c1-11(21)13-14(12-4-2-5-18-10-12)19(16(23)15(13)22)8-3-6-17-7-9-20/h2,4-5,10,14,17,20,22H,3,6-9H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9714 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -0.61009	SlogP: 0.4335	Reactive groups: 1

Topological Properties
Globularity: 0.129856	Sterimol/B1: 2.17579	Sterimol/B2: 5.42643	Sterimol/B3: 5.63463
Sterimol/B4: 6.05554	Sterimol/L: 15.3984

Surface and Volume Properties
Accessible surface: 575.098	Positive charged surface: 414.722	Negative charged surface: 160.376	Volume: 306.75
Hydrophobic surface: 375.783	Hydrophilic surface: 199.315

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00336533
ASINEX-ZINC04451685