MMsINC Database Search


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MMsINC code: MMs02128614

Type: Tautomer
Formula: C₁₂H₂₀N₂+2

SMILES:

[NH2+]1CC[NH+](CC1C)Cc1ccccc1

InChI:

InChI=1/C12H18N2/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/p+2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.375 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.45054	SlogP: -0.6966	Reactive groups: 0

Topological Properties
Globularity: 0.117417	Sterimol/B1: 2.58218	Sterimol/B2: 3.42002	Sterimol/B3: 3.54765
Sterimol/B4: 5.19985	Sterimol/L: 13.6433

Surface and Volume Properties
Accessible surface: 436.442	Positive charged surface: 337.095	Negative charged surface: 99.3467	Volume: 218.625
Hydrophobic surface: 354.295	Hydrophilic surface: 82.147

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:

MMs02128613
MAYBRIDGE-ZINC00079060