MMsINC Database Search


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MMsINC code: MMs01059943

Type: Neutral
Formula: C₂₃H₂₈N₂O

SMILES:

O=C(NC(CCc1ccccc1)C)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C23H28N2O/c1-5-25-18(4)17(3)21-15-20(13-14-22(21)25)23(26)24-16(2)11-12-19-9-7-6-8-10-19/h6-10,13-16H,5,11-12H2,1-4H3,(H,24,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7931 kcal/mol

Physical Properties
Molecular Weight: 348.49 g/mol	logS: -4.87434	SlogP: 5.29551	Reactive groups: 0

Topological Properties
Globularity: 0.0607319	Sterimol/B1: 2.80249	Sterimol/B2: 2.82173	Sterimol/B3: 5.51731
Sterimol/B4: 7.36552	Sterimol/L: 18.6529

Surface and Volume Properties
Accessible surface: 674.045	Positive charged surface: 411.31	Negative charged surface: 256.765	Volume: 374
Hydrophobic surface: 594.381	Hydrophilic surface: 79.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.