MMsINC Database Search


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MMsINC code: MMs01632735

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C(C)c1ccc(NC(=O)CN2CCCc3c2cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.07 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.00663	SlogP: 3.28047	Reactive groups: 0

Topological Properties
Globularity: 0.0448964	Sterimol/B1: 3.42702	Sterimol/B2: 4.04617	Sterimol/B3: 4.65754
Sterimol/B4: 5.04922	Sterimol/L: 18.3101

Surface and Volume Properties
Accessible surface: 562.785	Positive charged surface: 351.927	Negative charged surface: 210.859	Volume: 306.25
Hydrophobic surface: 475.171	Hydrophilic surface: 87.614

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.