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MMsINC code: MMs01137119

Type: Neutral
Formula: C₂₂H₂₇N₃O₃

SMILES:

O=C(N(CCC)CC(=O)NCC(=O)Nc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C22H27N3O3/c1-2-15-25(22(28)14-13-18-9-5-3-6-10-18)17-21(27)23-16-20(26)24-19-11-7-4-8-12-19/h3-12H,2,13-17H2,1H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6677 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -4.06639	SlogP: 2.61267	Reactive groups: 0

Topological Properties
Globularity: 0.0330549	Sterimol/B1: 2.31965	Sterimol/B2: 2.40811	Sterimol/B3: 4.53907
Sterimol/B4: 8.7135	Sterimol/L: 22.6504

Surface and Volume Properties
Accessible surface: 728.369	Positive charged surface: 460.158	Negative charged surface: 268.211	Volume: 385.25
Hydrophobic surface: 583.743	Hydrophilic surface: 144.626

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.