MMsINC Database Search


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MMsINC code: MMs00671854

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(NC(CCc1ccccc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H23NO/c1-18(12-13-19-8-4-2-5-9-19)24-23(25)22-16-14-21(15-17-22)20-10-6-3-7-11-20/h2-11,14-18H,12-13H2,1H3,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8754 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -6.31574	SlogP: 5.10467	Reactive groups: 0

Topological Properties
Globularity: 0.0389673	Sterimol/B1: 2.23623	Sterimol/B2: 2.43975	Sterimol/B3: 4.63103
Sterimol/B4: 8.61412	Sterimol/L: 19.3254

Surface and Volume Properties
Accessible surface: 639.548	Positive charged surface: 347.522	Negative charged surface: 281.295	Volume: 349.5
Hydrophobic surface: 587.342	Hydrophilic surface: 52.206

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.