MMsINC Database Search


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MMsINC code: MMs03469322

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O(CCCC)c1ccc(cc1)C(N)Cc1ccccc1

InChI:

InChI=1/C18H23NO/c1-2-3-13-20-17-11-9-16(10-12-17)18(19)14-15-7-5-4-6-8-15/h4-12,18H,2-3,13-14,19H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0281 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -3.97375	SlogP: 4.20347	Reactive groups: 0

Topological Properties
Globularity: 0.0232789	Sterimol/B1: 2.42566	Sterimol/B2: 3.48064	Sterimol/B3: 3.95513
Sterimol/B4: 4.88062	Sterimol/L: 19.7057

Surface and Volume Properties
Accessible surface: 566.551	Positive charged surface: 368.874	Negative charged surface: 197.677	Volume: 294.625
Hydrophobic surface: 499.402	Hydrophilic surface: 67.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03469323
PUBCHEM-ZINC05973720