MMsINC Database Search


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MMsINC code: MMs01787642

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O(C(C)C)C(n1c2c(c3c1cccc3)cccc2)CCC

InChI:

InChI=1/C19H23NO/c1-4-9-19(21-14(2)3)20-17-12-7-5-10-15(17)16-11-6-8-13-18(16)20/h5-8,10-14,19H,4,9H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.308 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.13746	SlogP: 5.6137	Reactive groups: 0

Topological Properties
Globularity: 0.306693	Sterimol/B1: 2.18938	Sterimol/B2: 5.26815	Sterimol/B3: 6.45978
Sterimol/B4: 7.84357	Sterimol/L: 12.5477

Surface and Volume Properties
Accessible surface: 553.791	Positive charged surface: 326.076	Negative charged surface: 214.952	Volume: 306.875
Hydrophobic surface: 491.171	Hydrophilic surface: 62.62

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

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.