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MMsINC code: MMs02248821

Type: Tautomer
Formula: C₁₂H₂₀N₂+2

SMILES:

[NH2+]1CC[NH2+]C(C)(C)C1c1ccccc1

InChI:

InChI=1/C12H18N2/c1-12(2)11(13-8-9-14-12)10-6-4-3-5-7-10/h3-7,11,13-14H,8-9H2,1-2H3/p+2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2922 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.6468	SlogP: -0.2578	Reactive groups: 0

Topological Properties
Globularity: 0.248947	Sterimol/B1: 2.24038	Sterimol/B2: 3.43917	Sterimol/B3: 3.92874
Sterimol/B4: 6.47202	Sterimol/L: 12.248

Surface and Volume Properties
Accessible surface: 408.581	Positive charged surface: 312.955	Negative charged surface: 95.6254	Volume: 219.375
Hydrophobic surface: 310.848	Hydrophilic surface: 97.733

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

search links for this molecule:

Parent related molecule:

MMs02248820
NCID-ZINC01594481