MMsINC Database Search


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MMsINC code: MMs01152632

Type: Neutral
Formula: C₂₁H₃₃N₃O₃

SMILES:

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

InChI:

InChI=1/C21H33N3O3/c1-3-4-5-9-20(25)23-17-10-11-19(24-13-6-7-14-24)18(16-17)21(26)22-12-8-15-27-2/h10-11,16H,3-9,12-15H2,1-2H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.944 kcal/mol

Physical Properties
Molecular Weight: 375.513 g/mol	logS: -4.31209	SlogP: 3.5719	Reactive groups: 0

Topological Properties
Globularity: 0.0382804	Sterimol/B1: 3.28021	Sterimol/B2: 3.48389	Sterimol/B3: 4.70804
Sterimol/B4: 10.8401	Sterimol/L: 18.9574

Surface and Volume Properties
Accessible surface: 746.654	Positive charged surface: 605.5	Negative charged surface: 141.154	Volume: 392.125
Hydrophobic surface: 623.302	Hydrophilic surface: 123.352

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.