MMsINC Database Search


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MMsINC code: MMs03884658

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

OC(=O)c1ccc(cc1)CNCc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H22N2O2/c1-2-25-21-6-4-3-5-19(21)20-13-17(9-12-22(20)25)15-24-14-16-7-10-18(11-8-16)23(26)27/h3-13,24H,2,14-15H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2251 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.22048	SlogP: 5.6016	Reactive groups: 0

Topological Properties
Globularity: 0.11481	Sterimol/B1: 2.35599	Sterimol/B2: 2.70921	Sterimol/B3: 6.43491
Sterimol/B4: 8.24075	Sterimol/L: 17.9929

Surface and Volume Properties
Accessible surface: 653.983	Positive charged surface: 391.997	Negative charged surface: 252.114	Volume: 360.875
Hydrophobic surface: 507.804	Hydrophilic surface: 146.179

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.