MMsINC Database Search


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MMsINC code: MMs00493358

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)c1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C23H24N2O/c1-3-25(4-2)19-13-11-18(12-14-19)24-23(26)21-15-10-17-9-8-16-6-5-7-20(21)22(16)17/h5-7,10-15H,3-4,8-9H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.815 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -6.66038	SlogP: 5.03684	Reactive groups: 0

Topological Properties
Globularity: 0.0176072	Sterimol/B1: 2.58857	Sterimol/B2: 2.73295	Sterimol/B3: 3.31968
Sterimol/B4: 7.25761	Sterimol/L: 18.2715

Surface and Volume Properties
Accessible surface: 629.57	Positive charged surface: 399.228	Negative charged surface: 218.419	Volume: 354.5
Hydrophobic surface: 539.734	Hydrophilic surface: 89.836

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.