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PUBCHEM-ZINC02019716

MMsINC code: MMs02855316

Type: Ionized
Formula: C₁₀H₂₂N+

SMILES:

[NH2+](C(CCCCC)C)C1CC1

InChI:

InChI=1/C10H21N/c1-3-4-5-6-9(2)11-10-7-8-10/h9-11H,3-8H2,1-2H3/p+1/t9-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.14338 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.293 g/mol	logS: -2.28732	SlogP: 1.681	Reactive groups: 0

Topological Properties
Globularity: 0.0600398	Sterimol/B1: 2.57887	Sterimol/B2: 3.26273	Sterimol/B3: 3.56298
Sterimol/B4: 4.99105	Sterimol/L: 13.9459

Surface and Volume Properties
Accessible surface: 423.945	Positive charged surface: 337.271	Negative charged surface: 86.6741	Volume: 198.5
Hydrophobic surface: 332.39	Hydrophilic surface: 91.555

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:

MMs02855315
PUBCHEM-ZINC02019716