MMsINC Database Search


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MMsINC code: MMs00528365

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C19H20N2O2/c1-3-14-6-10-16(11-7-14)21-18(22)12-17(19(21)23)20-15-8-4-13(2)5-9-15/h4-11,17,20H,3,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.876 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.95291	SlogP: 3.30139	Reactive groups: 0

Topological Properties
Globularity: 0.0716502	Sterimol/B1: 2.30835	Sterimol/B2: 3.32949	Sterimol/B3: 4.2684
Sterimol/B4: 7.75772	Sterimol/L: 17.2711

Surface and Volume Properties
Accessible surface: 582.25	Positive charged surface: 348.511	Negative charged surface: 233.739	Volume: 311.5
Hydrophobic surface: 478.405	Hydrophilic surface: 103.845

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.