MMsINC Database Search


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MMsINC code: MMs02360967

Type: Neutral
Formula: C₁₄H₁₈N₂O₂+2

SMILES:

OC(C(O)c1[n+](cccc1)C)c1[n+](cccc1)C

InChI:

InChI=1/C14H18N2O2/c1-15-9-5-3-7-11(15)13(17)14(18)12-8-4-6-10-16(12)2/h3-10,13-14,17-18H,1-2H3/q+2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.834 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -0.25006	SlogP: 1.012	Reactive groups: 0

Topological Properties
Globularity: 0.0540053	Sterimol/B1: 2.26306	Sterimol/B2: 2.74088	Sterimol/B3: 3.68954
Sterimol/B4: 6.10213	Sterimol/L: 14.1402

Surface and Volume Properties
Accessible surface: 446.67	Positive charged surface: 321.486	Negative charged surface: 125.184	Volume: 246.375
Hydrophobic surface: 316.011	Hydrophilic surface: 130.659

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

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: no related molecules available.