MMsINC Database Search


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MMsINC code: MMs00609350

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)Nc1ccc(cc1)C)cccc2)C

InChI:

InChI=1/C19H18N2O3/c1-13-7-9-14(10-8-13)20-18(22)12-21-11-16(19(23)24-2)15-5-3-4-6-17(15)21/h3-11H,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2174 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.42087	SlogP: 3.64142	Reactive groups: 0

Topological Properties
Globularity: 0.093125	Sterimol/B1: 2.45509	Sterimol/B2: 4.80534	Sterimol/B3: 5.66666
Sterimol/B4: 7.20774	Sterimol/L: 16.6792

Surface and Volume Properties
Accessible surface: 597.346	Positive charged surface: 375.548	Negative charged surface: 216.957	Volume: 314.5
Hydrophobic surface: 513.417	Hydrophilic surface: 83.929

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.