MMsINC Database Search


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MMsINC code: MMs00694502

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccccc1CC)c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-2-14-8-6-7-11-17(14)20-19(23)15-12-18(22)21(13-15)16-9-4-3-5-10-16/h3-11,15H,2,12-13H2,1H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6057 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.94034	SlogP: 3.24057	Reactive groups: 0

Topological Properties
Globularity: 0.0762479	Sterimol/B1: 3.00473	Sterimol/B2: 3.16904	Sterimol/B3: 4.10266
Sterimol/B4: 7.11436	Sterimol/L: 16.0004

Surface and Volume Properties
Accessible surface: 560.454	Positive charged surface: 337.208	Negative charged surface: 223.246	Volume: 309
Hydrophobic surface: 486.483	Hydrophilic surface: 73.971

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.