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MMsINC code: MMs00900549

Type: Ionized
Formula: C₁₇H₂₄N₂O₂+2

SMILES:

Oc1ccccc1C[NH2+]CCC[NH2+]Cc1ccccc1O

InChI:

InChI=1/C17H22N2O2/c20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21/h1-4,6-9,18-21H,5,10-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3405 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.08931	SlogP: 0.8477	Reactive groups: 0

Topological Properties
Globularity: 0.0391696	Sterimol/B1: 2.6755	Sterimol/B2: 3.74737	Sterimol/B3: 3.78461
Sterimol/B4: 4.09624	Sterimol/L: 19.2185

Surface and Volume Properties
Accessible surface: 591.607	Positive charged surface: 420.191	Negative charged surface: 171.417	Volume: 300.5
Hydrophobic surface: 475.16	Hydrophilic surface: 116.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00900548
CHEMDIV-ZINC02984607