MMsINC Database Search


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MMsINC code: MMs00317599

Type: Tautomer
Formula: C₁₂H₂₀N₂+2

SMILES:

[NH3+]CC1CC[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C12H18N2/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10,13H2/p+2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4332 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.32585	SlogP: -0.4003	Reactive groups: 0

Topological Properties
Globularity: 0.0833222	Sterimol/B1: 2.33842	Sterimol/B2: 3.39112	Sterimol/B3: 3.9293
Sterimol/B4: 4.08152	Sterimol/L: 14.4161

Surface and Volume Properties
Accessible surface: 440.543	Positive charged surface: 352.342	Negative charged surface: 88.2012	Volume: 219.125
Hydrophobic surface: 343.483	Hydrophilic surface: 97.06

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:

MMs00317598
ASINEX-ZINC04203928