MMsINC Database Search


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MMsINC code: MMs01713965

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

Oc1ccc(cc1C(=O)c1cc2c(nc1)N(CC(C)C)C(=O)N(C)C2=O)C

InChI:

InChI=1/C20H21N3O4/c1-11(2)10-23-18-15(19(26)22(4)20(23)27)8-13(9-21-18)17(25)14-7-12(3)5-6-16(14)24/h5-9,11,24H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6421 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -3.69457	SlogP: 2.99462	Reactive groups: 0

Topological Properties
Globularity: 0.0975222	Sterimol/B1: 2.07963	Sterimol/B2: 4.9587	Sterimol/B3: 5.83757
Sterimol/B4: 6.72576	Sterimol/L: 16.5325

Surface and Volume Properties
Accessible surface: 613.099	Positive charged surface: 420.168	Negative charged surface: 192.931	Volume: 345.125
Hydrophobic surface: 441.649	Hydrophilic surface: 171.45

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.