MMsINC Database Search


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MMsINC code: MMs01019404

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O1CCOC12CCN(CC2)C(=O)c1n(c-2c(c1)C(=O)Nc1c-2cccc1)C

InChI:

InChI=1/C20H21N3O4/c1-22-16(19(25)23-8-6-20(7-9-23)26-10-11-27-20)12-14-17(22)13-4-2-3-5-15(13)21-18(14)24/h2-5,12H,6-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.833 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -3.6773	SlogP: 2.5961	Reactive groups: 0

Topological Properties
Globularity: 0.029052	Sterimol/B1: 2.16803	Sterimol/B2: 3.44547	Sterimol/B3: 3.57312
Sterimol/B4: 7.65065	Sterimol/L: 17.94

Surface and Volume Properties
Accessible surface: 577.087	Positive charged surface: 403.972	Negative charged surface: 173.114	Volume: 336.75
Hydrophobic surface: 453.578	Hydrophilic surface: 123.509

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.