MMsINC Database Search


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MMsINC code: MMs01146356

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)NCCC(C)C)-c2ccccc2)cc1

InChI:

InChI=1/C22H25N3O2/c1-16(2)13-14-23-22(26)21-15-20(17-7-5-4-6-8-17)24-25(21)18-9-11-19(27-3)12-10-18/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1599 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.84282	SlogP: 4.3238	Reactive groups: 0

Topological Properties
Globularity: 0.0348937	Sterimol/B1: 2.35605	Sterimol/B2: 4.40043	Sterimol/B3: 7.59921
Sterimol/B4: 9.17604	Sterimol/L: 16.618

Surface and Volume Properties
Accessible surface: 681.771	Positive charged surface: 444.477	Negative charged surface: 237.294	Volume: 368.75
Hydrophobic surface: 583.257	Hydrophilic surface: 98.514

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: no related molecules available.