MMsINC Database Search


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MMsINC code: MMs01418733

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1)CC(=O)Nc1ccccc1C(CC)C

InChI:

InChI=1/C19H21NO3/c1-3-14(2)16-11-7-8-12-17(16)20-18(21)13-23-19(22)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8291 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.46917	SlogP: 3.9956	Reactive groups: 0

Topological Properties
Globularity: 0.0309836	Sterimol/B1: 2.05345	Sterimol/B2: 2.68093	Sterimol/B3: 4.46804
Sterimol/B4: 8.53482	Sterimol/L: 17.3102

Surface and Volume Properties
Accessible surface: 597.992	Positive charged surface: 359.222	Negative charged surface: 238.77	Volume: 316.5
Hydrophobic surface: 483.217	Hydrophilic surface: 114.775

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.