MMsINC Database Search


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MMsINC code: MMs02619621

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(CC)c1cc2C=C(CN(C(=O)c3ncccc3)C(C)(C)C)C(=O)Nc2cc1

InChI:

InChI=1/C22H25N3O3/c1-5-28-17-9-10-18-15(13-17)12-16(20(26)24-18)14-25(22(2,3)4)21(27)19-8-6-7-11-23-19/h6-13H,5,14H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.052 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.31326	SlogP: 3.7567	Reactive groups: 0

Topological Properties
Globularity: 0.102865	Sterimol/B1: 3.45077	Sterimol/B2: 3.87175	Sterimol/B3: 5.6516
Sterimol/B4: 5.79315	Sterimol/L: 18.3995

Surface and Volume Properties
Accessible surface: 624.941	Positive charged surface: 405.745	Negative charged surface: 219.196	Volume: 368
Hydrophobic surface: 471.728	Hydrophilic surface: 153.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.