MMsINC Database Search


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MMsINC code: MMs00273294

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(NCCCCc1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H23NO/c25-23(24-18-8-7-11-19-9-3-1-4-10-19)22-16-14-21(15-17-22)20-12-5-2-6-13-20/h1-6,9-10,12-17H,7-8,11,18H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7432 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -6.50375	SlogP: 5.10627	Reactive groups: 0

Topological Properties
Globularity: 0.0181553	Sterimol/B1: 3.6172	Sterimol/B2: 3.61796	Sterimol/B3: 4.40489
Sterimol/B4: 4.58246	Sterimol/L: 22.9318

Surface and Volume Properties
Accessible surface: 659.984	Positive charged surface: 373.035	Negative charged surface: 274.204	Volume: 349.875
Hydrophobic surface: 615.726	Hydrophilic surface: 44.258

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.