MMsINC Database Search


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MMsINC code: MMs02703058

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(Nc1ccc(N2CCC(CC2)C)cc1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.14 kcal/mol

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

Topological Properties
Globularity: 0.0123135	Sterimol/B1: 2.83878	Sterimol/B2: 3.17619	Sterimol/B3: 3.68892
Sterimol/B4: 4.74001	Sterimol/L: 21.5179

Surface and Volume Properties
Accessible surface: 631.825	Positive charged surface: 394.703	Negative charged surface: 226.765	Volume: 353.5
Hydrophobic surface: 563.195	Hydrophilic surface: 68.63

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.