MMsINC Database Search


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MMsINC code: MMs03509122

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NCCCCC)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO/c1-2-3-10-15-20-19(21)18(16-11-6-4-7-12-16)17-13-8-5-9-14-17/h4-9,11-14,18H,2-3,10,15H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8508 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -4.79436	SlogP: 4.1249	Reactive groups: 0

Topological Properties
Globularity: 0.094153	Sterimol/B1: 3.77484	Sterimol/B2: 3.91706	Sterimol/B3: 4.1134
Sterimol/B4: 6.92422	Sterimol/L: 16.7768

Surface and Volume Properties
Accessible surface: 578.786	Positive charged surface: 381.143	Negative charged surface: 197.643	Volume: 306.75
Hydrophobic surface: 524.817	Hydrophilic surface: 53.969

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.