MMsINC Database Search


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MMsINC code: MMs00599136

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(NC(Cc1ccccc1)C)NC(Cc1ccccc1)C

InChI:

InChI=1/C19H24N2O/c1-15(13-17-9-5-3-6-10-17)20-19(22)21-16(2)14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H2,20,21,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2116 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -3.91749	SlogP: 3.54794	Reactive groups: 1

Topological Properties
Globularity: 0.126279	Sterimol/B1: 2.12008	Sterimol/B2: 2.53911	Sterimol/B3: 5.17627
Sterimol/B4: 8.03316	Sterimol/L: 15.4464

Surface and Volume Properties
Accessible surface: 584.868	Positive charged surface: 360.943	Negative charged surface: 223.924	Volume: 317.875
Hydrophobic surface: 516.393	Hydrophilic surface: 68.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.