MMsINC Database Search


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MMsINC code: MMs00708578

Type: Neutral
Formula: C₁₈H₃₁NO

SMILES:

O(CCCCCCNCCCC)c1ccc(cc1C)C

InChI:

InChI=1/C18H31NO/c1-4-5-12-19-13-8-6-7-9-14-20-18-11-10-16(2)15-17(18)3/h10-11,15,19H,4-9,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0458 kcal/mol

Physical Properties
Molecular Weight: 277.452 g/mol	logS: -3.68787	SlogP: 4.63234	Reactive groups: 0

Topological Properties
Globularity: 0.0104383	Sterimol/B1: 2.4838	Sterimol/B2: 2.57994	Sterimol/B3: 3.56497
Sterimol/B4: 5.22562	Sterimol/L: 23.2051

Surface and Volume Properties
Accessible surface: 654.693	Positive charged surface: 499.273	Negative charged surface: 155.42	Volume: 324.375
Hydrophobic surface: 611.815	Hydrophilic surface: 42.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00708579
CHEMBRIDGE-ZINC02380028