MMsINC Database Search


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MMsINC code: MMs00333914

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)c2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C22H17N3O4/c1-13-11-15(22-25-20-18(29-22)3-2-8-23-20)4-6-16(13)24-21(26)14-5-7-17-19(12-14)28-10-9-27-17/h2-8,11-12H,9-10H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.074 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -7.53209	SlogP: 4.22172	Reactive groups: 0

Topological Properties
Globularity: 0.00846036	Sterimol/B1: 2.04155	Sterimol/B2: 2.78031	Sterimol/B3: 3.24183
Sterimol/B4: 7.48511	Sterimol/L: 22.1972

Surface and Volume Properties
Accessible surface: 646.105	Positive charged surface: 419.803	Negative charged surface: 226.302	Volume: 350.625
Hydrophobic surface: 536.854	Hydrophilic surface: 109.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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.