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MMsINC code: MMs00982758

Type: Neutral
Formula: C₂₆H₃₁N₃O₂

SMILES:

o1c(nc(CN2CCC(CC2)C(=O)NCc2ccc(cc2)C)c1C)-c1ccccc1C

InChI:

InChI=1/C26H31N3O2/c1-18-8-10-21(11-9-18)16-27-25(30)22-12-14-29(15-13-22)17-24-20(3)31-26(28-24)23-7-5-4-6-19(23)2/h4-11,22H,12-17H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4568 kcal/mol

Physical Properties
Molecular Weight: 417.553 g/mol	logS: -6.42	SlogP: 5.32806	Reactive groups: 0

Topological Properties
Globularity: 0.0778497	Sterimol/B1: 2.64494	Sterimol/B2: 4.31382	Sterimol/B3: 5.26688
Sterimol/B4: 8.69537	Sterimol/L: 20.9497

Surface and Volume Properties
Accessible surface: 766.794	Positive charged surface: 505.346	Negative charged surface: 261.448	Volume: 429.625
Hydrophobic surface: 694.273	Hydrophilic surface: 72.521

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00982759
CHEMDIV-ZINC05043348