MMsINC Database Search


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MMsINC code: MMs02171137

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(C(=O)Nc1ccccc1)C1CN(C1)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4079 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.24632	SlogP: 4.8044	Reactive groups: 0

Topological Properties
Globularity: 0.0835781	Sterimol/B1: 2.37401	Sterimol/B2: 3.66615	Sterimol/B3: 4.05546
Sterimol/B4: 9.33534	Sterimol/L: 17.3881

Surface and Volume Properties
Accessible surface: 659.09	Positive charged surface: 337.619	Negative charged surface: 254.334	Volume: 360.5
Hydrophobic surface: 584.857	Hydrophilic surface: 74.233

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.