MMsINC Database Search


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MMsINC code: MMs00239690

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(c1ccc(Nc2ncccc2C(=O)N2CCCCC2)cc1)c1ccccc1

InChI:

InChI=1/C23H23N3O2/c27-23(26-16-5-2-6-17-26)21-10-7-15-24-22(21)25-18-11-13-20(14-12-18)28-19-8-3-1-4-9-19/h1,3-4,7-15H,2,5-6,16-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.457 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.63532	SlogP: 5.2436	Reactive groups: 0

Topological Properties
Globularity: 0.0588168	Sterimol/B1: 2.88653	Sterimol/B2: 4.40534	Sterimol/B3: 4.81895
Sterimol/B4: 6.09456	Sterimol/L: 19.2867

Surface and Volume Properties
Accessible surface: 659.776	Positive charged surface: 437.85	Negative charged surface: 221.926	Volume: 367
Hydrophobic surface: 619.115	Hydrophilic surface: 40.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.