MMsINC Database Search


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MMsINC code: MMs01952356

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C1C2=C(Nc3c(N(C(=O)C)C2c2cccnc2)cccc3)CC(C1)(C)C

InChI:

InChI=1/C22H23N3O2/c1-14(26)25-18-9-5-4-8-16(18)24-17-11-22(2,3)12-19(27)20(17)21(25)15-7-6-10-23-13-15/h4-10,13,21,24H,11-12H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.364 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.0006	SlogP: 4.34	Reactive groups: 1

Topological Properties
Globularity: 0.315934	Sterimol/B1: 2.41931	Sterimol/B2: 2.65839	Sterimol/B3: 7.20123
Sterimol/B4: 8.39534	Sterimol/L: 13.5279

Surface and Volume Properties
Accessible surface: 571.477	Positive charged surface: 381.36	Negative charged surface: 190.116	Volume: 351.125
Hydrophobic surface: 452.04	Hydrophilic surface: 119.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.