MMsINC Database Search


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MMsINC code: MMs02256809

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

ON(C(Cc1ccccc1)C)C(Cc1ccccc1)C

InChI:

InChI=1/C18H23NO/c1-15(13-17-9-5-3-6-10-17)19(20)16(2)14-18-11-7-4-8-12-18/h3-12,15-16,20H,13-14H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.533 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -3.47403	SlogP: 3.93994	Reactive groups: 0

Topological Properties
Globularity: 0.334825	Sterimol/B1: 2.22468	Sterimol/B2: 2.67073	Sterimol/B3: 5.40379
Sterimol/B4: 8.84508	Sterimol/L: 11.6098

Surface and Volume Properties
Accessible surface: 482.58	Positive charged surface: 298.224	Negative charged surface: 184.355	Volume: 294.75
Hydrophobic surface: 428.723	Hydrophilic surface: 53.857

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

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.