MMsINC Database Search


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MMsINC code: MMs01788277

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1c(cccc1OC)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCO

InChI:

InChI=1/C22H21N3O4/c1-28-18-9-5-7-14(21(18)29-2)19-20-15(13-6-3-4-8-16(13)24-20)12-17(25-19)22(27)23-10-11-26/h3-9,12,24,26H,10-11H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.625 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.85577	SlogP: 3.1224	Reactive groups: 0

Topological Properties
Globularity: 0.0959005	Sterimol/B1: 2.26239	Sterimol/B2: 4.03344	Sterimol/B3: 4.33724
Sterimol/B4: 11.1902	Sterimol/L: 15.8007

Surface and Volume Properties
Accessible surface: 672.863	Positive charged surface: 463.303	Negative charged surface: 194.331	Volume: 368.375
Hydrophobic surface: 552.851	Hydrophilic surface: 120.012

Pharmacophoric Properties
Hydrogen bond donors: 3	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.