MMsINC Database Search


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MMsINC code: MMs00341696

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

Oc1ccc(N2CC(CC2=O)C(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C19H20N2O3/c22-17-8-6-16(7-9-17)21-13-15(12-18(21)23)19(24)20-11-10-14-4-2-1-3-5-14/h1-9,15,22H,10-13H2,(H,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2665 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -2.90821	SlogP: 2.10397	Reactive groups: 0

Topological Properties
Globularity: 0.0311602	Sterimol/B1: 3.12971	Sterimol/B2: 3.46888	Sterimol/B3: 4.21461
Sterimol/B4: 5.07697	Sterimol/L: 20.4083

Surface and Volume Properties
Accessible surface: 603.636	Positive charged surface: 368.443	Negative charged surface: 235.193	Volume: 313.875
Hydrophobic surface: 475.686	Hydrophilic surface: 127.95

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.