MMsINC Database Search


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MMsINC code: MMs02294199

Type: Tautomer
Formula: C₁₁H₂₀N₂+2

SMILES:

[NH+](Cc1ccccc1)(CC[NH2+]C)C

InChI:

InChI=1/C11H18N2/c1-12-8-9-13(2)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6267 kcal/mol

Physical Properties
Molecular Weight: 180.295 g/mol	logS: -0.97449	SlogP: -0.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0729531	Sterimol/B1: 2.80316	Sterimol/B2: 3.65077	Sterimol/B3: 3.83226
Sterimol/B4: 4.39422	Sterimol/L: 14.7951

Surface and Volume Properties
Accessible surface: 441.671	Positive charged surface: 362.255	Negative charged surface: 79.4164	Volume: 215.75
Hydrophobic surface: 344.177	Hydrophilic surface: 97.494

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

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:

MMs02294198
NCID-ZINC01655621