MMsINC Database Search


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MMsINC code: MMs01980980

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O1c2cc(ccc2OC1)-c1cnc(nc1-c1cc(CCC)c(OC)cc1O)N

InChI:

InChI=1/C21H21N3O4/c1-3-4-13-7-14(16(25)9-18(13)26-2)20-15(10-23-21(22)24-20)12-5-6-17-19(8-12)28-11-27-17/h5-10,25H,3-4,11H2,1-2H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2616 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -6.26636	SlogP: 3.78817	Reactive groups: 0

Topological Properties
Globularity: 0.269931	Sterimol/B1: 2.41224	Sterimol/B2: 6.15725	Sterimol/B3: 7.1026
Sterimol/B4: 7.26559	Sterimol/L: 13.8275

Surface and Volume Properties
Accessible surface: 625.234	Positive charged surface: 469.439	Negative charged surface: 150.255	Volume: 354.625
Hydrophobic surface: 401.7	Hydrophilic surface: 223.534

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.