MMsINC Database Search


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MMsINC code: MMs01694202

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O=C1NC(=O)N(c2nc(cc(c12)C(OCC)=O)-c1ccc(cc1C)C)CCC

InChI:

InChI=1/C21H23N3O4/c1-5-9-24-18-17(19(25)23-21(24)27)15(20(26)28-6-2)11-16(22-18)14-8-7-12(3)10-13(14)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5374 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -5.46597	SlogP: 3.62194	Reactive groups: 0

Topological Properties
Globularity: 0.102457	Sterimol/B1: 2.84032	Sterimol/B2: 3.11614	Sterimol/B3: 4.27034
Sterimol/B4: 10.7519	Sterimol/L: 15.1597

Surface and Volume Properties
Accessible surface: 635.217	Positive charged surface: 415.373	Negative charged surface: 216.631	Volume: 365.875
Hydrophobic surface: 457.084	Hydrophilic surface: 178.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.