MMsINC Database Search


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MMsINC code: MMs01956687

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NC1CCCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O2/c1-15-11-13-16(14-12-15)20-24-22(27-25-20)19-10-6-5-9-18(19)21(26)23-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0333 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -8.12876	SlogP: 4.77452	Reactive groups: 0

Topological Properties
Globularity: 0.0515738	Sterimol/B1: 3.01521	Sterimol/B2: 3.43515	Sterimol/B3: 4.14688
Sterimol/B4: 9.53721	Sterimol/L: 17.6202

Surface and Volume Properties
Accessible surface: 656.578	Positive charged surface: 414.266	Negative charged surface: 242.313	Volume: 355
Hydrophobic surface: 593.415	Hydrophilic surface: 63.163

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.