MMsINC Database Search


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MMsINC code: MMs00259877

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H23NO/c1-2-3-7-18-10-16-22(17-11-18)24-23(25)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-6,8-17H,2-3,7H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0012 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -7.80083	SlogP: 5.94847	Reactive groups: 0

Topological Properties
Globularity: 0.0161141	Sterimol/B1: 2.46242	Sterimol/B2: 2.75689	Sterimol/B3: 4.54496
Sterimol/B4: 5.11982	Sterimol/L: 22.717

Surface and Volume Properties
Accessible surface: 651.373	Positive charged surface: 368.391	Negative charged surface: 270.503	Volume: 349.75
Hydrophobic surface: 590.241	Hydrophilic surface: 61.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.