MMsINC Database Search


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MMsINC code: MMs00226805

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(NCc1ccccc1)CC(c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C23H23NO/c1-18-12-14-21(15-13-18)22(20-10-6-3-7-11-20)16-23(25)24-17-19-8-4-2-5-9-19/h2-15,22H,16-17H2,1H3,(H,24,25)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6867 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -5.35868	SlogP: 5.09982	Reactive groups: 0

Topological Properties
Globularity: 0.101981	Sterimol/B1: 2.13725	Sterimol/B2: 3.41098	Sterimol/B3: 4.61445
Sterimol/B4: 9.37146	Sterimol/L: 17.7415

Surface and Volume Properties
Accessible surface: 638.472	Positive charged surface: 387.571	Negative charged surface: 250.901	Volume: 348.5
Hydrophobic surface: 600.059	Hydrophilic surface: 38.413

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.