MMsINC Database Search


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MMsINC code: MMs00707999

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(CCCn1c2c(nc1C(O)c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C23H22N2O2/c26-22(18-10-3-1-4-11-18)23-24-20-14-7-8-15-21(20)25(23)16-9-17-27-19-12-5-2-6-13-19/h1-8,10-15,22,26H,9,16-17H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7438 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.11582	SlogP: 4.949	Reactive groups: 0

Topological Properties
Globularity: 0.105218	Sterimol/B1: 2.27149	Sterimol/B2: 2.60503	Sterimol/B3: 5.59874
Sterimol/B4: 10.8921	Sterimol/L: 16.6977

Surface and Volume Properties
Accessible surface: 643.061	Positive charged surface: 363.973	Negative charged surface: 279.089	Volume: 360.125
Hydrophobic surface: 579.966	Hydrophilic surface: 63.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.