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MMsINC code: MMs00943179

Type: Neutral
Formula: C₂₀H₃₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCCN(CCCC)C

InChI:

InChI=1/C20H31N3O3/c1-4-5-11-22(2)12-10-21-20(25)17-13-19(24)23(15-17)14-16-6-8-18(26-3)9-7-16/h6-9,17H,4-5,10-15H2,1-3H3,(H,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9246 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -2.3773	SlogP: 2.1582	Reactive groups: 0

Topological Properties
Globularity: 0.0377366	Sterimol/B1: 3.73941	Sterimol/B2: 4.38757	Sterimol/B3: 4.75566
Sterimol/B4: 5.68634	Sterimol/L: 22.2054

Surface and Volume Properties
Accessible surface: 705.401	Positive charged surface: 548.473	Negative charged surface: 156.929	Volume: 376.5
Hydrophobic surface: 583.586	Hydrophilic surface: 121.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00943180
CHEMDIV-ZINC04710719