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MMsINC code: MMs01000016

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N(C)c1ccc(cc1)C(C)C)CC

InChI:

InChI=1/C23H26N2O3/c1-5-25-20-9-7-6-8-18(20)19(22(25)23(27)28)14-21(26)24(4)17-12-10-16(11-13-17)15(2)3/h6-13,15H,5,14H2,1-4H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1465 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.44815	SlogP: 4.95467	Reactive groups: 0

Topological Properties
Globularity: 0.111607	Sterimol/B1: 3.1531	Sterimol/B2: 4.22015	Sterimol/B3: 5.91146
Sterimol/B4: 7.21579	Sterimol/L: 18.2506

Surface and Volume Properties
Accessible surface: 667.759	Positive charged surface: 441.002	Negative charged surface: 223.211	Volume: 383.625
Hydrophobic surface: 518.599	Hydrophilic surface: 149.16

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

MMs01000017
CHEMDIV-ZINC06720687