MMsINC Database Search


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MMsINC code: MMs01314690

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC(=O)NC(CCc1ccccc1)C)c1ccc(cc1)C#N

InChI:

InChI=1/C19H20N2O2/c1-15(7-8-16-5-3-2-4-6-16)21-19(22)14-23-18-11-9-17(13-20)10-12-18/h2-6,9-12,15H,7-8,14H2,1H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4151 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.31711	SlogP: 3.07455	Reactive groups: 0

Topological Properties
Globularity: 0.0426983	Sterimol/B1: 2.13447	Sterimol/B2: 2.51275	Sterimol/B3: 4.41208
Sterimol/B4: 8.01472	Sterimol/L: 19.7076

Surface and Volume Properties
Accessible surface: 623.32	Positive charged surface: 362.479	Negative charged surface: 260.842	Volume: 316.25
Hydrophobic surface: 477.716	Hydrophilic surface: 145.604

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.