MMsINC Database Search


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MMsINC code: MMs02814082

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O(CCCCNC)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7112 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -3.40867	SlogP: 3.65577	Reactive groups: 0

Topological Properties
Globularity: 0.0571621	Sterimol/B1: 3.20839	Sterimol/B2: 3.54482	Sterimol/B3: 5.07356
Sterimol/B4: 6.57304	Sterimol/L: 16.1214

Surface and Volume Properties
Accessible surface: 564.335	Positive charged surface: 401.704	Negative charged surface: 162.631	Volume: 296.25
Hydrophobic surface: 537.182	Hydrophilic surface: 27.153

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: 1

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Ions/Tautomers related molecules

MMs02814083
PUBCHEM-ZINC01542896