MMsINC Database Search


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MMsINC code: MMs00175958

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(Cc1cc(ccc1)C(=O)NCc1ccncc1)c1cc2CCCc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8216 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.22007	SlogP: 4.61204	Reactive groups: 0

Topological Properties
Globularity: 0.0397529	Sterimol/B1: 2.14404	Sterimol/B2: 2.39214	Sterimol/B3: 5.55594
Sterimol/B4: 6.28906	Sterimol/L: 21.385

Surface and Volume Properties
Accessible surface: 676.024	Positive charged surface: 447.824	Negative charged surface: 228.2	Volume: 357.25
Hydrophobic surface: 604.984	Hydrophilic surface: 71.04

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.