MMsINC Database Search


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MMsINC code: MMs02066578

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(CC)c1ccc(NC(=O)N2CCn3c(ccc3)C2c2ccccc2)cc1

InChI:

InChI=1/C22H23N3O2/c1-2-27-19-12-10-18(11-13-19)23-22(26)25-16-15-24-14-6-9-20(24)21(25)17-7-4-3-5-8-17/h3-14,21H,2,15-16H2,1H3,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8957 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -3.87458	SlogP: 4.8858	Reactive groups: 0

Topological Properties
Globularity: 0.0641333	Sterimol/B1: 3.60145	Sterimol/B2: 4.13447	Sterimol/B3: 5.30087
Sterimol/B4: 5.76587	Sterimol/L: 18.1211

Surface and Volume Properties
Accessible surface: 636.338	Positive charged surface: 425.25	Negative charged surface: 211.089	Volume: 360.625
Hydrophobic surface: 567.946	Hydrophilic surface: 68.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.