MMsINC Database Search


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MMsINC code: MMs02913569

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(NC(C)c1ccccc1)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO/c1-18(19-11-5-2-6-12-19)24-23(25)17-22(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18,22H,17H2,1H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9817 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -5.21197	SlogP: 5.1815	Reactive groups: 0

Topological Properties
Globularity: 0.109776	Sterimol/B1: 3.5341	Sterimol/B2: 4.25603	Sterimol/B3: 4.47324
Sterimol/B4: 6.93605	Sterimol/L: 16.3733

Surface and Volume Properties
Accessible surface: 619.649	Positive charged surface: 358.91	Negative charged surface: 260.739	Volume: 350.25
Hydrophobic surface: 577.021	Hydrophilic surface: 42.628

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.