MMsINC Database Search


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MMsINC code: MMs00857818

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NC1CCCCCC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H23NO/c21-19(20-17-11-3-1-2-4-12-17)14-16-10-7-9-15-8-5-6-13-18(15)16/h5-10,13,17H,1-4,11-12,14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4055 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.45672	SlogP: 4.22127	Reactive groups: 0

Topological Properties
Globularity: 0.107193	Sterimol/B1: 2.79823	Sterimol/B2: 3.1514	Sterimol/B3: 4.69311
Sterimol/B4: 7.19207	Sterimol/L: 14.9848

Surface and Volume Properties
Accessible surface: 541.74	Positive charged surface: 356.069	Negative charged surface: 176.829	Volume: 297.25
Hydrophobic surface: 512.754	Hydrophilic surface: 28.986

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.