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MMsINC code: MMs00982839

Type: Neutral
Formula: C₂₃H₃₃N₃O₂

SMILES:

o1c(nc(CN2CCC(CC2)C(=O)NCCCC)c1C)-c1ccc(cc1)CC

InChI:

InChI=1/C23H33N3O2/c1-4-6-13-24-22(27)19-11-14-26(15-12-19)16-21-17(3)28-23(25-21)20-9-7-18(5-2)8-10-20/h7-10,19H,4-6,11-16H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8355 kcal/mol

Physical Properties
Molecular Weight: 383.536 g/mol	logS: -5.7376	SlogP: 4.60709	Reactive groups: 0

Topological Properties
Globularity: 0.047351	Sterimol/B1: 2.06764	Sterimol/B2: 3.9233	Sterimol/B3: 3.93378
Sterimol/B4: 10.6577	Sterimol/L: 20.5068

Surface and Volume Properties
Accessible surface: 748.348	Positive charged surface: 546.644	Negative charged surface: 201.704	Volume: 404.375
Hydrophobic surface: 636.4	Hydrophilic surface: 111.948

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00982840
CHEMDIV-ZINC05043678