MMsINC Database Search


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MMsINC code: MMs00847285

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-14(15-6-3-2-4-7-15)20-19(23)16-9-11-17(12-10-16)21-13-5-8-18(21)22/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1433 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.95475	SlogP: 3.3999	Reactive groups: 0

Topological Properties
Globularity: 0.0383109	Sterimol/B1: 2.27445	Sterimol/B2: 2.71481	Sterimol/B3: 4.85832
Sterimol/B4: 6.53393	Sterimol/L: 17.6489

Surface and Volume Properties
Accessible surface: 575.664	Positive charged surface: 344.072	Negative charged surface: 231.591	Volume: 309
Hydrophobic surface: 486.868	Hydrophilic surface: 88.796

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.