MMsINC Database Search


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MMsINC code: MMs02767666

Type: Ionized
Formula: C₁₁H₂₄N+

SMILES:

[NH2+](CC(CC)C1CCCCC1)C

InChI:

InChI=1/C11H23N/c1-3-10(9-12-2)11-7-5-4-6-8-11/h10-12H,3-9H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8697 kcal/mol

Physical Properties
Molecular Weight: 170.32 g/mol	logS: -3.05312	SlogP: 1.7861	Reactive groups: 0

Topological Properties
Globularity: 0.183903	Sterimol/B1: 2.3948	Sterimol/B2: 3.26172	Sterimol/B3: 4.07905
Sterimol/B4: 7.21432	Sterimol/L: 12.2256

Surface and Volume Properties
Accessible surface: 417.596	Positive charged surface: 363.739	Negative charged surface: 53.8563	Volume: 209.25
Hydrophobic surface: 344.077	Hydrophilic surface: 73.519

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:

MMs02767665
PUBCHEM-ZINC01090565