MMsINC Database Search


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MMsINC code: MMs00122304

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O(CC)C1c2c(NC(C1(C)C)c1ccccc1)cccc2

InChI:

InChI=1/C19H23NO/c1-4-21-18-15-12-8-9-13-16(15)20-17(19(18,2)3)14-10-6-5-7-11-14/h5-13,17-18,20H,4H2,1-3H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7981 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -4.1468	SlogP: 5.1482	Reactive groups: 0

Topological Properties
Globularity: 0.458363	Sterimol/B1: 2.23925	Sterimol/B2: 3.39602	Sterimol/B3: 5.93359
Sterimol/B4: 8.95606	Sterimol/L: 12.122

Surface and Volume Properties
Accessible surface: 512.691	Positive charged surface: 323.994	Negative charged surface: 188.697	Volume: 299.5
Hydrophobic surface: 436.197	Hydrophilic surface: 76.494

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

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Ions/Tautomers related molecules: no related molecules available.