MMsINC Database Search


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MMsINC code: MMs02904342

Type: Ionized
Formula: C₁₂H₂₄N+

SMILES:

[NH2+]1CCCCC1CCC1CCCC1

InChI:

InChI=1/C12H23N/c1-2-6-11(5-1)8-9-12-7-3-4-10-13-12/h11-13H,1-10H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6835 kcal/mol

Physical Properties
Molecular Weight: 182.331 g/mol	logS: -3.09028	SlogP: 2.0727	Reactive groups: 0

Topological Properties
Globularity: 0.0580058	Sterimol/B1: 2.81295	Sterimol/B2: 2.86964	Sterimol/B3: 2.94711
Sterimol/B4: 4.76795	Sterimol/L: 13.8541

Surface and Volume Properties
Accessible surface: 432.89	Positive charged surface: 379.678	Negative charged surface: 53.2118	Volume: 217.375
Hydrophobic surface: 399.753	Hydrophilic surface: 33.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs02904341
PUBCHEM-ZINC02582628