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MMsINC code: MMs02314937

Type: Ionized
Formula: C₁₄H₂₂N₂O₂+2

SMILES:

Oc1cc(C[NH2+]CC=C)c(O)cc1C[NH2+]CC=C

InChI:

InChI=1/C14H20N2O2/c1-3-5-15-9-11-7-14(18)12(8-13(11)17)10-16-6-4-2/h3-4,7-8,15-18H,1-2,5-6,9-10H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.47866 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -1.08566	SlogP: 0.1294	Reactive groups: 0

Topological Properties
Globularity: 0.0673444	Sterimol/B1: 2.097	Sterimol/B2: 3.91995	Sterimol/B3: 4.09603
Sterimol/B4: 5.12576	Sterimol/L: 17.3926

Surface and Volume Properties
Accessible surface: 535.873	Positive charged surface: 387.367	Negative charged surface: 148.507	Volume: 267.875
Hydrophobic surface: 322.76	Hydrophilic surface: 213.113

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

search links for this molecule:

Parent related molecule:

MMs02314936
NCID-ZINC01680947