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MMsINC code: MMs01052299

Type: Neutral
Formula: C₂₂H₃₃N₃O₃

SMILES:

O(C(=O)Cc1ccc(NC(=O)N2CCC(CC2)CN2CCCCC2)cc1)CC

InChI:

InChI=1/C22H33N3O3/c1-2-28-21(26)16-18-6-8-20(9-7-18)23-22(27)25-14-10-19(11-15-25)17-24-12-4-3-5-13-24/h6-9,19H,2-5,10-17H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5617 kcal/mol

Physical Properties
Molecular Weight: 387.524 g/mol	logS: -3.37336	SlogP: 3.52197	Reactive groups: 1

Topological Properties
Globularity: 0.0317305	Sterimol/B1: 3.31051	Sterimol/B2: 3.40888	Sterimol/B3: 4.3691
Sterimol/B4: 5.75423	Sterimol/L: 23.2364

Surface and Volume Properties
Accessible surface: 724.542	Positive charged surface: 562.416	Negative charged surface: 162.126	Volume: 396
Hydrophobic surface: 629.768	Hydrophilic surface: 94.774

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

MMs01052300
CHEMDIV-ZINC06877171