MMsINC Database Search


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MMsINC code: MMs01969666

Type: Neutral
Formula: C₁₉H₂₃N₃O₅

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NCCC(=O)NC(C)C)C(=O)c1c2)CC

InChI:

InChI=1/C19H23N3O5/c1-4-22-9-13(19(25)20-6-5-17(23)21-11(2)3)18(24)12-7-15-16(8-14(12)22)27-10-26-15/h7-9,11H,4-6,10H2,1-3H3,(H,20,25)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8607 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -3.21199	SlogP: 1.3527	Reactive groups: 1

Topological Properties
Globularity: 0.0199845	Sterimol/B1: 2.24123	Sterimol/B2: 2.59369	Sterimol/B3: 3.9714
Sterimol/B4: 8.63715	Sterimol/L: 19.5727

Surface and Volume Properties
Accessible surface: 651.415	Positive charged surface: 454.124	Negative charged surface: 197.291	Volume: 346.375
Hydrophobic surface: 412.874	Hydrophilic surface: 238.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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.