MMsINC Database Search


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MMsINC code: MMs02235730

Type: Tautomer
Formula: C₁₀H₁₇N₂+

SMILES:

[NH2+](CCc1ccc(N)cc1)CC

InChI:

InChI=1/C10H16N2/c1-2-12-8-7-9-3-5-10(11)6-4-9/h3-6,12H,2,7-8,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0146 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -1.21055	SlogP: 0.39457	Reactive groups: 0

Topological Properties
Globularity: 0.0572415	Sterimol/B1: 2.64597	Sterimol/B2: 3.45855	Sterimol/B3: 3.6443
Sterimol/B4: 3.64511	Sterimol/L: 14.3433

Surface and Volume Properties
Accessible surface: 415.024	Positive charged surface: 312.45	Negative charged surface: 102.573	Volume: 190.625
Hydrophobic surface: 291.505	Hydrophilic surface: 123.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

MMs02235729
NCID-ZINC01577511