MMsINC Database Search


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MMsINC code: MMs02491732

Type: Neutral
Formula: C₁₉H₃₁NO₂

SMILES:

O(CCCC)c1ccc(cc1)CC(O)CN1CCCCC1C

InChI:

InChI=1/C19H31NO2/c1-3-4-13-22-19-10-8-17(9-11-19)14-18(21)15-20-12-6-5-7-16(20)2/h8-11,16,18,21H,3-7,12-15H2,1-2H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1501 kcal/mol

Physical Properties
Molecular Weight: 305.462 g/mol	logS: -3.2912	SlogP: 3.64327	Reactive groups: 0

Topological Properties
Globularity: 0.0395202	Sterimol/B1: 3.01716	Sterimol/B2: 3.88807	Sterimol/B3: 4.1523
Sterimol/B4: 5.26711	Sterimol/L: 19.8845

Surface and Volume Properties
Accessible surface: 630.877	Positive charged surface: 473.427	Negative charged surface: 157.45	Volume: 334.125
Hydrophobic surface: 557.371	Hydrophilic surface: 73.506

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

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Ions/Tautomers related molecules

MMs02491733
NCID-ZINC05732803