MMsINC Database Search


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MMsINC code: MMs00286104

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O(CC)c1ccc(cc1)-c1ncc(cc1)CCCCC

InChI:

InChI=1/C18H23NO/c1-3-5-6-7-15-8-13-18(19-14-15)16-9-11-17(12-10-16)20-4-2/h8-14H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.138 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -5.12086	SlogP: 4.87997	Reactive groups: 0

Topological Properties
Globularity: 0.0284634	Sterimol/B1: 2.43476	Sterimol/B2: 3.18947	Sterimol/B3: 4.31691
Sterimol/B4: 4.40297	Sterimol/L: 20.4448

Surface and Volume Properties
Accessible surface: 577.115	Positive charged surface: 401.142	Negative charged surface: 170.795	Volume: 295.25
Hydrophobic surface: 509.247	Hydrophilic surface: 67.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.