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MMsINC code: MMs00440356

Type: Neutral
Formula: C₂₁H₃₂N₂O₃

SMILES:

O(CC)c1cc(ccc1O)CN1CCC(CC1)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C21H32N2O3/c1-3-26-20-13-17(6-7-19(20)24)15-22-11-8-18(9-12-22)21(25)23-10-4-5-16(2)14-23/h6-7,13,16,18,24H,3-5,8-12,14-15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2683 kcal/mol

Physical Properties
Molecular Weight: 360.498 g/mol	logS: -2.60333	SlogP: 3.5278	Reactive groups: 0

Topological Properties
Globularity: 0.0714131	Sterimol/B1: 2.28908	Sterimol/B2: 3.91155	Sterimol/B3: 4.27468
Sterimol/B4: 8.24749	Sterimol/L: 18.5203

Surface and Volume Properties
Accessible surface: 661.222	Positive charged surface: 506.758	Negative charged surface: 154.464	Volume: 370.5
Hydrophobic surface: 529.491	Hydrophilic surface: 131.731

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

MMs00440357
ASINEX-ZINC05045691