MMsINC Database Search


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MMsINC code: MMs00714180

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(N(CCCC)CC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H23NO/c1-3-5-15-20(4-2)19(21)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h6-14H,3-5,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7741 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.22281	SlogP: 4.6158	Reactive groups: 0

Topological Properties
Globularity: 0.0303254	Sterimol/B1: 2.51203	Sterimol/B2: 2.62704	Sterimol/B3: 4.4045
Sterimol/B4: 6.24885	Sterimol/L: 18.6784

Surface and Volume Properties
Accessible surface: 553.053	Positive charged surface: 334.589	Negative charged surface: 207.847	Volume: 305
Hydrophobic surface: 484.436	Hydrophilic surface: 68.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.