MMsINC Database Search


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MMsINC code: MMs00659785

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(NC(C)c1ccccc1)c1ccccc1CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5754 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -6.11742	SlogP: 5.05824	Reactive groups: 0

Topological Properties
Globularity: 0.0503822	Sterimol/B1: 2.17686	Sterimol/B2: 4.10163	Sterimol/B3: 4.98386
Sterimol/B4: 8.51607	Sterimol/L: 17.4416

Surface and Volume Properties
Accessible surface: 618.716	Positive charged surface: 345.556	Negative charged surface: 273.16	Volume: 349.375
Hydrophobic surface: 588.587	Hydrophilic surface: 30.129

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.