MMsINC Database Search


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MMsINC code: MMs02703061

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(Nc1ccc(N2CCC(CC2)C)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H24N2O/c1-17-13-15-25(16-14-17)20-11-9-19(10-12-20)24-23(26)22-8-4-6-18-5-2-3-7-21(18)22/h2-12,17H,13-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.833 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -6.42953	SlogP: 5.3284	Reactive groups: 0

Topological Properties
Globularity: 0.0163285	Sterimol/B1: 2.85191	Sterimol/B2: 3.27471	Sterimol/B3: 4.4071
Sterimol/B4: 5.48074	Sterimol/L: 19.9029

Surface and Volume Properties
Accessible surface: 623.443	Positive charged surface: 392.92	Negative charged surface: 219.049	Volume: 351.375
Hydrophobic surface: 563.176	Hydrophilic surface: 60.267

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