MMsINC Database Search


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MMsINC code: MMs03401491

Type: Ionized
Formula: C₁₀H₁₇N₂+

SMILES:

[NH2+](Cc1ccncc1)C(CC)C

InChI:

InChI=1/C10H16N2/c1-3-9(2)12-8-10-4-6-11-7-5-10/h4-7,9,12H,3,8H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.552 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -0.69904	SlogP: 1.2099	Reactive groups: 0

Topological Properties
Globularity: 0.115344	Sterimol/B1: 1.98371	Sterimol/B2: 2.68064	Sterimol/B3: 3.77766
Sterimol/B4: 5.84889	Sterimol/L: 11.7053

Surface and Volume Properties
Accessible surface: 406.338	Positive charged surface: 312.976	Negative charged surface: 93.3618	Volume: 191.25
Hydrophobic surface: 332.421	Hydrophilic surface: 73.917

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

MMs03401490
PUBCHEM-ZINC05823236