MMsINC Database Search


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MMsINC code: MMs03210776

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O(Cc1ccncc1)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C18H23NO/c1-3-15(4-2)13-16-5-7-18(8-6-16)20-14-17-9-11-19-12-10-17/h5-12,15H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8475 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -4.99504	SlogP: 4.90567	Reactive groups: 0

Topological Properties
Globularity: 0.0533061	Sterimol/B1: 2.44632	Sterimol/B2: 3.1238	Sterimol/B3: 3.95485
Sterimol/B4: 6.30569	Sterimol/L: 17.4837

Surface and Volume Properties
Accessible surface: 560.156	Positive charged surface: 390.136	Negative charged surface: 170.02	Volume: 296.375
Hydrophobic surface: 490.854	Hydrophilic surface: 69.302

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.