MMsINC Database Search


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MMsINC code: MMs00249351

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(CC)c1cc2C=C(CN(Cc3ccccc3)C(=O)N(C)C)C(=O)Nc2cc1

InChI:

InChI=1/C22H25N3O3/c1-4-28-19-10-11-20-17(13-19)12-18(21(26)23-20)15-25(22(27)24(2)3)14-16-8-6-5-7-9-16/h5-13H,4,14-15H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.82 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.17208	SlogP: 3.871	Reactive groups: 0

Topological Properties
Globularity: 0.0468051	Sterimol/B1: 3.55111	Sterimol/B2: 3.66638	Sterimol/B3: 4.31953
Sterimol/B4: 6.23524	Sterimol/L: 20.0019

Surface and Volume Properties
Accessible surface: 643.438	Positive charged surface: 433.896	Negative charged surface: 209.541	Volume: 373.75
Hydrophobic surface: 521.8	Hydrophilic surface: 121.638

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.