MMsINC Database Search


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MMsINC code: MMs01880476

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

Oc1ccc(cc1)CCNC(=O)CCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8618 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.23172	SlogP: 3.16494	Reactive groups: 0

Topological Properties
Globularity: 0.0239229	Sterimol/B1: 2.55667	Sterimol/B2: 3.26553	Sterimol/B3: 3.3729
Sterimol/B4: 6.90573	Sterimol/L: 19.9521

Surface and Volume Properties
Accessible surface: 604.533	Positive charged surface: 374.468	Negative charged surface: 225.346	Volume: 310.125
Hydrophobic surface: 457.623	Hydrophilic surface: 146.91

Pharmacophoric Properties
Hydrogen bond donors: 3	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.