MMsINC Database Search


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MMsINC code: MMs01050892

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(Cc2c1cccc2)CC(=O)NCCCc1ccccc1

InChI:

InChI=1/C19H20N2O2/c22-18(20-12-6-9-15-7-2-1-3-8-15)14-21-13-16-10-4-5-11-17(16)19(21)23/h1-5,7-8,10-11H,6,9,12-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3779 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.75113	SlogP: 2.65777	Reactive groups: 0

Topological Properties
Globularity: 0.0310658	Sterimol/B1: 3.18039	Sterimol/B2: 3.67124	Sterimol/B3: 3.84867
Sterimol/B4: 4.0487	Sterimol/L: 20.2512

Surface and Volume Properties
Accessible surface: 607.016	Positive charged surface: 381.863	Negative charged surface: 225.152	Volume: 312.75
Hydrophobic surface: 511.081	Hydrophilic surface: 95.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.