MMsINC Database Search


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MMsINC code: MMs00836467

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(C(=O)CC1NCCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O2/c1-14-7-9-16(10-8-14)21-18(22)13-17(19(21)23)20-12-11-15-5-3-2-4-6-15/h2-10,17,20H,11-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.241 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.96928	SlogP: 2.45919	Reactive groups: 0

Topological Properties
Globularity: 0.0502246	Sterimol/B1: 3.11164	Sterimol/B2: 3.45749	Sterimol/B3: 3.85188
Sterimol/B4: 7.10021	Sterimol/L: 17.8916

Surface and Volume Properties
Accessible surface: 592.442	Positive charged surface: 350.648	Negative charged surface: 241.793	Volume: 310.5
Hydrophobic surface: 506.091	Hydrophilic surface: 86.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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.