MMsINC Database Search


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MMsINC code: MMs01667688

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NC1CCCC(C)C1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H23NO/c1-13-6-5-9-18(14(13)2)20-19(21)17-11-10-15-7-3-4-8-16(15)12-17/h3-4,7-8,10-14,18H,5-6,9H2,1-2H3,(H,20,21)/t13-,14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1283 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.59702	SlogP: 4.3943	Reactive groups: 0

Topological Properties
Globularity: 0.0684833	Sterimol/B1: 2.33144	Sterimol/B2: 3.66191	Sterimol/B3: 4.47488
Sterimol/B4: 5.12932	Sterimol/L: 16.5812

Surface and Volume Properties
Accessible surface: 536.826	Positive charged surface: 327.546	Negative charged surface: 197.912	Volume: 295.5
Hydrophobic surface: 469.285	Hydrophilic surface: 67.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.