MMsINC Database Search


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MMsINC code: MMs00190703

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C19H21N3O4/c1-13(23)16-17(14-4-6-15(26-2)7-5-14)22(19(25)18(16)24)10-3-9-21-11-8-20-12-21/h4-8,11-12,17,24H,3,9-10H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6727 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -2.64678	SlogP: 2.6283	Reactive groups: 1

Topological Properties
Globularity: 0.18148	Sterimol/B1: 2.14947	Sterimol/B2: 3.46069	Sterimol/B3: 6.55973
Sterimol/B4: 8.10751	Sterimol/L: 15.8689

Surface and Volume Properties
Accessible surface: 610.802	Positive charged surface: 428.709	Negative charged surface: 182.093	Volume: 338
Hydrophobic surface: 450.305	Hydrophilic surface: 160.497

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs00190705
ASINEX-ZINC00847078