MMsINC Database Search


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MMsINC code: MMs00170874

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1c(cccc1CC)CC

InChI:

InChI=1/C23H22N2O2/c1-3-15-8-5-9-16(4-2)22(15)24-20(26)14-25-19-13-7-11-17-10-6-12-18(21(17)19)23(25)27/h5-13H,3-4,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.371 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.82907	SlogP: 4.56344	Reactive groups: 0

Topological Properties
Globularity: 0.103932	Sterimol/B1: 2.53946	Sterimol/B2: 2.65813	Sterimol/B3: 5.02118
Sterimol/B4: 8.58392	Sterimol/L: 15.4073

Surface and Volume Properties
Accessible surface: 613.599	Positive charged surface: 360.293	Negative charged surface: 243.288	Volume: 359.125
Hydrophobic surface: 500.821	Hydrophilic surface: 112.778

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.