MMsINC Database Search


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MMsINC code: MMs03133870

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O=C(C)c1ccc(cc1)CCCc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H21NO2/c1-14(21)18-10-6-16(7-11-18)4-3-5-17-8-12-19(13-9-17)20-15(2)22/h6-13H,3-5H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.137 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.91312	SlogP: 4.02284	Reactive groups: 0

Topological Properties
Globularity: 0.0634151	Sterimol/B1: 2.23676	Sterimol/B2: 3.66295	Sterimol/B3: 3.79428
Sterimol/B4: 6.69203	Sterimol/L: 19.2561

Surface and Volume Properties
Accessible surface: 597.881	Positive charged surface: 355.627	Negative charged surface: 242.254	Volume: 308.5
Hydrophobic surface: 502.311	Hydrophilic surface: 95.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.