MMsINC Database Search


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MMsINC code: MMs02604779

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

OC(=O)CCc1c(nc2c(cccc2)c1N1CCN(CC1)C)C

InChI:

InChI=1/C18H23N3O2/c1-13-14(7-8-17(22)23)18(21-11-9-20(2)10-12-21)15-5-3-4-6-16(15)19-13/h3-6H,7-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.096 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -2.17374	SlogP: 2.31219	Reactive groups: 0

Topological Properties
Globularity: 0.140432	Sterimol/B1: 3.1437	Sterimol/B2: 4.06055	Sterimol/B3: 6.65073
Sterimol/B4: 7.5632	Sterimol/L: 13.4656

Surface and Volume Properties
Accessible surface: 550.083	Positive charged surface: 394.965	Negative charged surface: 151.954	Volume: 309.75
Hydrophobic surface: 422.981	Hydrophilic surface: 127.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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.