MMsINC Database Search


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MMsINC code: MMs00245201

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cnc(NC(=O)C(C)C)cc1C

InChI:

InChI=1/C20H25N3O5/c1-11(2)19(24)23-17-7-12(3)14(10-21-17)22-20(25)13-8-15(26-4)18(28-6)16(9-13)27-5/h7-11H,1-6H3,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.597 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -3.33259	SlogP: 3.26262	Reactive groups: 0

Topological Properties
Globularity: 0.0264977	Sterimol/B1: 2.28407	Sterimol/B2: 2.31399	Sterimol/B3: 4.3504
Sterimol/B4: 9.35352	Sterimol/L: 20.4114

Surface and Volume Properties
Accessible surface: 691.129	Positive charged surface: 531.76	Negative charged surface: 159.369	Volume: 370.25
Hydrophobic surface: 548.819	Hydrophilic surface: 142.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.