MMsINC Database Search


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MMsINC code: MMs02486187

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O1CCN(Cc2ccccc2)C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO/c1-4-10-19(11-5-1)18-24-16-17-25-23(21-14-8-3-9-15-21)22(24)20-12-6-2-7-13-20/h1-15,22-23H,16-18H2/t22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.021 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -5.08361	SlogP: 5.4588	Reactive groups: 0

Topological Properties
Globularity: 0.157019	Sterimol/B1: 4.0959	Sterimol/B2: 4.20663	Sterimol/B3: 4.97628
Sterimol/B4: 6.38739	Sterimol/L: 16.3985

Surface and Volume Properties
Accessible surface: 572.434	Positive charged surface: 364.558	Negative charged surface: 207.876	Volume: 341.5
Hydrophobic surface: 558.72	Hydrophilic surface: 13.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02486188
NCID-ZINC05699273