MMsINC Database Search


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MMsINC code: MMs00621154

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(CCC)C)cc1

InChI:

InChI=1/C19H23NO2/c1-3-7-15(2)19(21)20-17-10-12-18(13-11-17)22-14-16-8-5-4-6-9-16/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9817 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.84659	SlogP: 4.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0302025	Sterimol/B1: 2.34553	Sterimol/B2: 3.16467	Sterimol/B3: 3.30785
Sterimol/B4: 5.70332	Sterimol/L: 20.8066

Surface and Volume Properties
Accessible surface: 611.965	Positive charged surface: 389.118	Negative charged surface: 222.847	Volume: 314.875
Hydrophobic surface: 527.428	Hydrophilic surface: 84.537

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: no related molecules available.