MMsINC Database Search


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MMsINC code: MMs02380959

Type: Tautomer
Formula: C₁₁H₂₄N+

SMILES:

[NH2+]1CCCCC1CCCCCC

InChI:

InChI=1/C11H23N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h11-12H,2-10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.49398 kcal/mol

Physical Properties
Molecular Weight: 170.32 g/mol	logS: -2.6771	SlogP: 2.0727	Reactive groups: 0

Topological Properties
Globularity: 0.0465568	Sterimol/B1: 2.82108	Sterimol/B2: 2.96502	Sterimol/B3: 3.47437
Sterimol/B4: 4.2692	Sterimol/L: 15.1712

Surface and Volume Properties
Accessible surface: 443.946	Positive charged surface: 384.593	Negative charged surface: 59.3525	Volume: 212.25
Hydrophobic surface: 387.707	Hydrophilic surface: 56.239

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

search links for this molecule:

Parent related molecule:

MMs02380958
NCID-ZINC03734438