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MMsINC code: MMs00468963

Type: Tautomer
Formula: C₁₆H₂₀N₂+2

SMILES:

[NH2+]1CC[NH2+]CC1c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H18N2/c1-2-4-13(5-3-1)14-6-8-15(9-7-14)16-12-17-10-11-18-16/h1-9,16-18H,10-12H2/p+2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.246 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -3.41876	SlogP: 0.6306	Reactive groups: 0

Topological Properties
Globularity: 0.0615803	Sterimol/B1: 3.17601	Sterimol/B2: 3.40635	Sterimol/B3: 3.59973
Sterimol/B4: 3.82852	Sterimol/L: 16.5102

Surface and Volume Properties
Accessible surface: 498.931	Positive charged surface: 359.655	Negative charged surface: 134.781	Volume: 262.625
Hydrophobic surface: 409.995	Hydrophilic surface: 88.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs00468962
AURORAFEINCHEMIE-ZINC04222973