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MMsINC code: MMs01173828

Type: Neutral
Formula: C₂₀H₃₃N₃O₄

SMILES:

o1c(C)c(cc1C)C(=O)N(CC(C)C)CCC(=O)NCCN1CCOCC1

InChI:

InChI=1/C20H33N3O4/c1-15(2)14-23(20(25)18-13-16(3)27-17(18)4)7-5-19(24)21-6-8-22-9-11-26-12-10-22/h13,15H,5-12,14H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4653 kcal/mol

Physical Properties
Molecular Weight: 379.501 g/mol	logS: -2.62506	SlogP: 1.83314	Reactive groups: 0

Topological Properties
Globularity: 0.102091	Sterimol/B1: 2.13499	Sterimol/B2: 2.26011	Sterimol/B3: 6.6248
Sterimol/B4: 10.1029	Sterimol/L: 18.0747

Surface and Volume Properties
Accessible surface: 703.145	Positive charged surface: 521.36	Negative charged surface: 181.785	Volume: 386.125
Hydrophobic surface: 573.232	Hydrophilic surface: 129.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01173829
COMGENEX-ZINC05095565