MMsINC Database Search


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MMsINC code: MMs02151948

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(\N=C\1/CCCc2[nH]c3c(c/12)cccc3)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H24N2O2/c1-23(2,3)16-13-11-15(12-14-16)22(26)27-25-20-10-6-9-19-21(20)17-7-4-5-8-18(17)24-19/h4-5,7-8,11-14,24H,6,9-10H2,1-3H3/b25-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.055 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -6.71098	SlogP: 5.36277	Reactive groups: 0

Topological Properties
Globularity: 0.021269	Sterimol/B1: 2.43366	Sterimol/B2: 4.75744	Sterimol/B3: 4.82548
Sterimol/B4: 6.37482	Sterimol/L: 18.8734

Surface and Volume Properties
Accessible surface: 640.973	Positive charged surface: 397.251	Negative charged surface: 238.24	Volume: 362.625
Hydrophobic surface: 513.546	Hydrophilic surface: 127.427

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.