MMsINC Database Search


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MMsINC code: MMs00547711

Type: Tautomer
Formula: C₁₀H₂₂N₂+2

SMILES:

[NH3+]C1C2C([NH+](CC1)C)CCCC2

InChI:

InChI=1/C10H20N2/c1-12-7-6-9(11)8-4-2-3-5-10(8)12/h8-10H,2-7,11H2,1H3/p+2/t8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6031 kcal/mol

Physical Properties
Molecular Weight: 170.3 g/mol	logS: -0.82732	SlogP: -0.9259	Reactive groups: 0

Topological Properties
Globularity: 0.164642	Sterimol/B1: 2.0077	Sterimol/B2: 2.86576	Sterimol/B3: 2.90393
Sterimol/B4: 7.69769	Sterimol/L: 9.82184

Surface and Volume Properties
Accessible surface: 381.763	Positive charged surface: 354.58	Negative charged surface: 27.1835	Volume: 196
Hydrophobic surface: 286.021	Hydrophilic surface: 95.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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:

MMs00547710
CHEMBLOCK-ZINC04342936