MMsINC Database Search


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MMsINC code: MMs02492113

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C1N(N(C)C(C)=C1C(=O)\C=C/c1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C22H23N3O2/c1-16-21(22(27)25(24(16)4)19-8-6-5-7-9-19)20(26)15-12-17-10-13-18(14-11-17)23(2)3/h5-15H,1-4H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.733 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.52349	SlogP: 3.5025	Reactive groups: 1

Topological Properties
Globularity: 0.037328	Sterimol/B1: 2.48556	Sterimol/B2: 2.61976	Sterimol/B3: 4.45142
Sterimol/B4: 7.42485	Sterimol/L: 19.4019

Surface and Volume Properties
Accessible surface: 639.893	Positive charged surface: 437.432	Negative charged surface: 202.46	Volume: 365.875
Hydrophobic surface: 601.952	Hydrophilic surface: 37.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.