MMsINC Database Search


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MMsINC code: MMs02247929

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(=O)C(CNCc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C18H21NO2/c1-2-21-18(20)17(16-11-7-4-8-12-16)14-19-13-15-9-5-3-6-10-15/h3-12,17,19H,2,13-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5243 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.56469	SlogP: 3.3895	Reactive groups: 0

Topological Properties
Globularity: 0.095956	Sterimol/B1: 2.49536	Sterimol/B2: 3.18748	Sterimol/B3: 4.36849
Sterimol/B4: 8.47712	Sterimol/L: 15.8397

Surface and Volume Properties
Accessible surface: 583.018	Positive charged surface: 377.83	Negative charged surface: 205.188	Volume: 299.25
Hydrophobic surface: 520.02	Hydrophilic surface: 62.998

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

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

MMs02247930
NCID-ZINC01593555