MMsINC Database Search


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MMsINC code: MMs03843417

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

OC(CNCc1ccc(N(CC)CC)cc1)c1ccccc1

InChI:

InChI=1/C19H26N2O/c1-3-21(4-2)18-12-10-16(11-13-18)14-20-15-19(22)17-8-6-5-7-9-17/h5-13,19-20,22H,3-4,14-15H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1743 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -3.27257	SlogP: 3.7179	Reactive groups: 0

Topological Properties
Globularity: 0.0356735	Sterimol/B1: 2.31033	Sterimol/B2: 3.18167	Sterimol/B3: 4.09193
Sterimol/B4: 6.60195	Sterimol/L: 18.7713

Surface and Volume Properties
Accessible surface: 604.25	Positive charged surface: 404.041	Negative charged surface: 200.209	Volume: 326.5
Hydrophobic surface: 485.236	Hydrophilic surface: 119.014

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

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

MMs03843418
PUBCHEM-ZINC06703267