MMsINC Database Search


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MMsINC code: MMs01588959

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(CC)c1ccccc1NC(=O)C(NCc1ncccc1)c1ccccc1

InChI:

InChI=1/C22H23N3O2/c1-2-27-20-14-7-6-13-19(20)25-22(26)21(17-10-4-3-5-11-17)24-16-18-12-8-9-15-23-18/h3-15,21,24H,2,16H2,1H3,(H,25,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.062 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.16208	SlogP: 4.3118	Reactive groups: 0

Topological Properties
Globularity: 0.0537798	Sterimol/B1: 3.26325	Sterimol/B2: 4.36862	Sterimol/B3: 4.55424
Sterimol/B4: 8.28781	Sterimol/L: 17.6551

Surface and Volume Properties
Accessible surface: 667.226	Positive charged surface: 443.135	Negative charged surface: 224.092	Volume: 365.375
Hydrophobic surface: 591.226	Hydrophilic surface: 76

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.