MMsINC Database Search


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MMsINC code: MMs00991663

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCC(C)c1ccccc1

InChI:

InChI=1/C23H24N2O2/c1-17-9-6-7-12-20(17)23(27)21-13-8-14-25(21)16-22(26)24-15-18(2)19-10-4-3-5-11-19/h3-14,18H,15-16H2,1-2H3,(H,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9199 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -4.62547	SlogP: 4.21382	Reactive groups: 0

Topological Properties
Globularity: 0.0880728	Sterimol/B1: 2.60439	Sterimol/B2: 3.19983	Sterimol/B3: 5.32234
Sterimol/B4: 7.24237	Sterimol/L: 17.2831

Surface and Volume Properties
Accessible surface: 659.868	Positive charged surface: 392.06	Negative charged surface: 267.809	Volume: 372.5
Hydrophobic surface: 572.915	Hydrophilic surface: 86.953

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.