MMsINC Database Search


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MMsINC code: MMs01693757

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

OCCCc1nc2c(n1CC(=O)N1c3c(CC1C)cccc3)cccc2

InChI:

InChI=1/C21H23N3O2/c1-15-13-16-7-2-4-9-18(16)24(15)21(26)14-23-19-10-5-3-8-17(19)22-20(23)11-6-12-25/h2-5,7-10,15,25H,6,11-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4474 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.96619	SlogP: 3.20534	Reactive groups: 0

Topological Properties
Globularity: 0.223842	Sterimol/B1: 2.35903	Sterimol/B2: 5.75384	Sterimol/B3: 7.01287
Sterimol/B4: 7.11998	Sterimol/L: 14.8958

Surface and Volume Properties
Accessible surface: 597.619	Positive charged surface: 388.374	Negative charged surface: 209.245	Volume: 345.875
Hydrophobic surface: 495.684	Hydrophilic surface: 101.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.