MMsINC Database Search


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MMsINC code: MMs02325729

Type: Ionized
Formula: C₁₉H₂₈N₂O₂+2

SMILES:

O(C)c1ccc(cc1)C[NH2+]CCC[NH2+]Cc1ccc(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/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4268 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -2.91397	SlogP: 1.4537	Reactive groups: 0

Topological Properties
Globularity: 0.0417385	Sterimol/B1: 2.15871	Sterimol/B2: 3.45911	Sterimol/B3: 4.56868
Sterimol/B4: 6.35814	Sterimol/L: 22.2014

Surface and Volume Properties
Accessible surface: 667.241	Positive charged surface: 524.061	Negative charged surface: 143.18	Volume: 341.75
Hydrophobic surface: 584.43	Hydrophilic surface: 82.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02325728
NCID-ZINC01694547