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MMsINC code: MMs01641773

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=C(/C(=O)NCCCC)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O2/c1-3-4-13-22-21(25)17(14-15-9-11-16(26-2)12-10-15)20-23-18-7-5-6-8-19(18)24-20/h5-12,14H,3-4,13H2,1-2H3,(H,22,25)(H,23,24)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4162 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.16042	SlogP: 4.0284	Reactive groups: 0

Topological Properties
Globularity: 0.0577264	Sterimol/B1: 3.24814	Sterimol/B2: 4.47302	Sterimol/B3: 5.90292
Sterimol/B4: 6.07995	Sterimol/L: 18.7137

Surface and Volume Properties
Accessible surface: 650.42	Positive charged surface: 440.014	Negative charged surface: 210.405	Volume: 351.625
Hydrophobic surface: 547.675	Hydrophilic surface: 102.745

Pharmacophoric Properties
Hydrogen bond donors: 3	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.