MMsINC Database Search


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MMsINC code: MMs02404857

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

OCCN1CCCC(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO/c21-15-14-20-13-7-12-18(16-8-3-1-4-9-16)19(20)17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.464 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -3.3101	SlogP: 3.6951	Reactive groups: 0

Topological Properties
Globularity: 0.535058	Sterimol/B1: 2.21297	Sterimol/B2: 2.49155	Sterimol/B3: 6.29616
Sterimol/B4: 7.70103	Sterimol/L: 11.0578

Surface and Volume Properties
Accessible surface: 499.7	Positive charged surface: 358.084	Negative charged surface: 141.616	Volume: 294.375
Hydrophobic surface: 458.319	Hydrophilic surface: 41.381

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02404858
NCID-ZINC04777645