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MMsINC code: MMs01052287

Type: Neutral
Formula: C₂₁H₃₁N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)N2CCC(CC2)CN2CCCCC2)cc1)CC

InChI:

InChI=1/C21H31N3O3/c1-2-27-20(25)18-6-8-19(9-7-18)22-21(26)24-14-10-17(11-15-24)16-23-12-4-3-5-13-23/h6-9,17H,2-5,10-16H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8584 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -3.31189	SlogP: 3.5931	Reactive groups: 0

Topological Properties
Globularity: 0.0296	Sterimol/B1: 3.65792	Sterimol/B2: 3.89017	Sterimol/B3: 3.96746
Sterimol/B4: 5.31038	Sterimol/L: 22.4926

Surface and Volume Properties
Accessible surface: 687.541	Positive charged surface: 524.257	Negative charged surface: 163.285	Volume: 378.875
Hydrophobic surface: 592.311	Hydrophilic surface: 95.23

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01052288
CHEMDIV-ZINC06877165