MMsINC Database Search


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MMsINC code: MMs03061987

Type: Ionized
Formula: C₁₀H₂₂N+

SMILES:

[NH2+]1CCC(CC)C1CCCC

InChI:

InChI=1/C10H21N/c1-3-5-6-10-9(4-2)7-8-11-10/h9-11H,3-8H2,1-2H3/p+1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8381 kcal/mol

Physical Properties
Molecular Weight: 156.293 g/mol	logS: -2.16188	SlogP: 1.5385	Reactive groups: 0

Topological Properties
Globularity: 0.0792133	Sterimol/B1: 2.80801	Sterimol/B2: 3.13766	Sterimol/B3: 3.9397
Sterimol/B4: 4.99497	Sterimol/L: 12.8224

Surface and Volume Properties
Accessible surface: 409.282	Positive charged surface: 345.554	Negative charged surface: 63.7278	Volume: 195.25
Hydrophobic surface: 324.48	Hydrophilic surface: 84.802

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

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Parent related molecule:

MMs03061986
PUBCHEM-ZINC03733193