MMsINC Database Search


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MMsINC code: MMs00969048

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1NC(C(=O)Nc2ccccc2CC)C(C1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.169 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.16992	SlogP: 2.85977	Reactive groups: 0

Topological Properties
Globularity: 0.346833	Sterimol/B1: 2.56506	Sterimol/B2: 2.7342	Sterimol/B3: 7.12312
Sterimol/B4: 7.46964	Sterimol/L: 12.8093

Surface and Volume Properties
Accessible surface: 515.528	Positive charged surface: 319.482	Negative charged surface: 196.046	Volume: 303
Hydrophobic surface: 395.257	Hydrophilic surface: 120.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.