MMsINC Database Search


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MMsINC code: MMs02247944

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(C(CNC)c1ccccc1)C(CNC)c1ccccc1

InChI:

InChI=1/C19H24N2O/c1-20-13-17(15-9-5-3-6-10-15)19(22)18(14-21-2)16-11-7-4-8-12-16/h3-12,17-18,20-21H,13-14H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4584 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -2.86363	SlogP: 2.5619	Reactive groups: 0

Topological Properties
Globularity: 0.340439	Sterimol/B1: 2.00704	Sterimol/B2: 2.14377	Sterimol/B3: 6.74069
Sterimol/B4: 9.40942	Sterimol/L: 14.2491

Surface and Volume Properties
Accessible surface: 570.374	Positive charged surface: 405.836	Negative charged surface: 164.537	Volume: 320.5
Hydrophobic surface: 542.378	Hydrophilic surface: 27.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.