MMsINC Database Search


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MMsINC code: MMs01137794

Type: Neutral
Formula: C₂₁H₃₃N₃O₃

SMILES:

O(CCCNC(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCCC1)CC

InChI:

InChI=1/C21H33N3O3/c1-4-27-13-7-10-22-21(26)18-15-17(23-20(25)14-16(2)3)8-9-19(18)24-11-5-6-12-24/h8-9,15-16H,4-7,10-14H2,1-3H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.865 kcal/mol

Physical Properties
Molecular Weight: 375.513 g/mol	logS: -4.12408	SlogP: 3.4278	Reactive groups: 0

Topological Properties
Globularity: 0.0429282	Sterimol/B1: 3.20068	Sterimol/B2: 3.37993	Sterimol/B3: 3.52405
Sterimol/B4: 11.7343	Sterimol/L: 19.7731

Surface and Volume Properties
Accessible surface: 737.175	Positive charged surface: 576.987	Negative charged surface: 160.188	Volume: 390.375
Hydrophobic surface: 584.86	Hydrophilic surface: 152.315

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: no related molecules available.