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MMsINC code: MMs03420167

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(=O)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C20H21N5O2/c1-14(26)22-17-7-4-8-21-19(17)24-9-11-25(12-10-24)20(27)18-13-15-5-2-3-6-16(15)23-18/h2-8,13,23H,9-12H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.549 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -3.001	SlogP: 2.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0587501	Sterimol/B1: 2.19807	Sterimol/B2: 3.0797	Sterimol/B3: 4.52124
Sterimol/B4: 8.02864	Sterimol/L: 18.1804

Surface and Volume Properties
Accessible surface: 621.999	Positive charged surface: 402.934	Negative charged surface: 213.585	Volume: 344.5
Hydrophobic surface: 513.557	Hydrophilic surface: 108.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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.