MMsINC Database Search


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MMsINC code: MMs03388145

Type: Ionized
Formula: C₁₂H₂₀N+

SMILES:

[NH2+](Cc1ccc(cc1)C)CCCC

InChI:

InChI=1/C12H19N/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9348 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -2.61911	SlogP: 2.12492	Reactive groups: 0

Topological Properties
Globularity: 0.0724097	Sterimol/B1: 2.14548	Sterimol/B2: 3.60196	Sterimol/B3: 3.72271
Sterimol/B4: 4.63764	Sterimol/L: 15.882

Surface and Volume Properties
Accessible surface: 454.11	Positive charged surface: 332.213	Negative charged surface: 121.897	Volume: 214.375
Hydrophobic surface: 400.635	Hydrophilic surface: 53.475

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03388144
PUBCHEM-ZINC05792827