MMsINC Database Search


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MMsINC code: MMs03194866

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

o1c(nnc1-c1ccccc1)-c1cc(NC(=O)C(CCC)CCC)ccc1

InChI:

InChI=1/C22H25N3O2/c1-3-9-16(10-4-2)20(26)23-19-14-8-13-18(15-19)22-25-24-21(27-22)17-11-6-5-7-12-17/h5-8,11-16H,3-4,9-10H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4754 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -8.71144	SlogP: 5.5585	Reactive groups: 0

Topological Properties
Globularity: 0.0306599	Sterimol/B1: 3.39348	Sterimol/B2: 4.07488	Sterimol/B3: 4.52163
Sterimol/B4: 5.7165	Sterimol/L: 22.2023

Surface and Volume Properties
Accessible surface: 676.202	Positive charged surface: 414.137	Negative charged surface: 262.065	Volume: 368.75
Hydrophobic surface: 538.426	Hydrophilic surface: 137.776

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.