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MMsINC code: MMs01691751

Type: Ionized
Formula: C₁₈H₂₄N₂O+2

SMILES:

Oc1ccc(cc1)C[NH2+]C1CC[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C18H22N2O/c21-18-8-6-15(7-9-18)12-19-17-10-11-20(14-17)13-16-4-2-1-3-5-16/h1-9,17,19,21H,10-14H2/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6177 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -2.73105	SlogP: 0.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0578166	Sterimol/B1: 3.19936	Sterimol/B2: 3.28393	Sterimol/B3: 4.10539
Sterimol/B4: 4.33366	Sterimol/L: 18.93

Surface and Volume Properties
Accessible surface: 575.218	Positive charged surface: 399.206	Negative charged surface: 176.012	Volume: 306.25
Hydrophobic surface: 478.168	Hydrophilic surface: 97.05

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

search links for this molecule:

Parent related molecule:

MMs01691750
ENAMINE-ZINC06650916