MMsINC Database Search


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MMsINC code: MMs02325728

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1)CNCCCNCc1ccc(OC)cc1

InChI:

InChI=1/C19H26N2O2/c1-22-18-8-4-16(5-9-18)14-20-12-3-13-21-15-17-6-10-19(23-2)11-7-17/h4-11,20-21H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6554 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -2.96275	SlogP: 3.5061	Reactive groups: 0

Topological Properties
Globularity: 0.0428525	Sterimol/B1: 2.13085	Sterimol/B2: 3.42978	Sterimol/B3: 4.76289
Sterimol/B4: 5.91326	Sterimol/L: 22.2125

Surface and Volume Properties
Accessible surface: 660.382	Positive charged surface: 499.98	Negative charged surface: 160.402	Volume: 335
Hydrophobic surface: 597.132	Hydrophilic surface: 63.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02325729
NCID-ZINC01694547