MMsINC Database Search


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MMsINC code: MMs00263126

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

OC=1c2c(N(CCCCC)C(=O)C=1C(=O)Nc1ccc(N)cc1)cccc2

InChI:

InChI=1/C21H23N3O3/c1-2-3-6-13-24-17-8-5-4-7-16(17)19(25)18(21(24)27)20(26)23-15-11-9-14(22)10-12-15/h4-5,7-12,25H,2-3,6,13,22H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7669 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.0696	SlogP: 3.7134	Reactive groups: 0

Topological Properties
Globularity: 0.0224735	Sterimol/B1: 2.27824	Sterimol/B2: 2.64122	Sterimol/B3: 3.63165
Sterimol/B4: 10.0735	Sterimol/L: 19.0542

Surface and Volume Properties
Accessible surface: 645.783	Positive charged surface: 419.034	Negative charged surface: 226.749	Volume: 353.625
Hydrophobic surface: 473.601	Hydrophilic surface: 172.182

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.