MMsINC Database Search


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MMsINC code: MMs03018468

Type: Neutral
Formula: C₁₉H₃₁NO₂

SMILES:

O(CCc1ccccc1)CC(O)CN1C(CCC1(C)C)(C)C

InChI:

InChI=1/C19H31NO2/c1-18(2)11-12-19(3,4)20(18)14-17(21)15-22-13-10-16-8-6-5-7-9-16/h5-9,17,21H,10-15H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.071 kcal/mol

Physical Properties
Molecular Weight: 305.462 g/mol	logS: -3.11912	SlogP: 3.25957	Reactive groups: 0

Topological Properties
Globularity: 0.0621586	Sterimol/B1: 2.14106	Sterimol/B2: 3.05591	Sterimol/B3: 4.35998
Sterimol/B4: 6.67906	Sterimol/L: 18.0737

Surface and Volume Properties
Accessible surface: 600.512	Positive charged surface: 406.39	Negative charged surface: 194.123	Volume: 333.375
Hydrophobic surface: 497.34	Hydrophilic surface: 103.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03018469
PUBCHEM-ZINC03598442