MMsINC Database Search


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MMsINC code: MMs03847421

Type: Ionized
Formula: C₁₁H₁₇N₂+

SMILES:

[NH2+]1CCC(CC)C1c1ncccc1

InChI:

InChI=1/C11H16N2/c1-2-9-6-8-13-11(9)10-5-3-4-7-12-10/h3-5,7,9,11,13H,2,6,8H2,1H3/p+1/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9689 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -1.26514	SlogP: 1.2115	Reactive groups: 0

Topological Properties
Globularity: 0.128053	Sterimol/B1: 2.50962	Sterimol/B2: 2.53655	Sterimol/B3: 3.91049
Sterimol/B4: 6.62246	Sterimol/L: 11.556

Surface and Volume Properties
Accessible surface: 402.584	Positive charged surface: 319.176	Negative charged surface: 83.4076	Volume: 195.625
Hydrophobic surface: 335.467	Hydrophilic surface: 67.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03847420
PUBCHEM-ZINC06713374