MMsINC Database Search


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MMsINC code: MMs03141526

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(NC(CCc1ccccc1)C)C1CC1c1ccccc1

InChI:

InChI=1/C20H23NO/c1-15(12-13-16-8-4-2-5-9-16)21-20(22)19-14-18(19)17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,21,22)/t15-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3198 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -3.93248	SlogP: 3.92757	Reactive groups: 0

Topological Properties
Globularity: 0.0477749	Sterimol/B1: 2.22503	Sterimol/B2: 2.50696	Sterimol/B3: 4.95795
Sterimol/B4: 7.5711	Sterimol/L: 18.5556

Surface and Volume Properties
Accessible surface: 606.284	Positive charged surface: 357.478	Negative charged surface: 248.806	Volume: 316.75
Hydrophobic surface: 533.597	Hydrophilic surface: 72.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.