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PUBCHEM-ZINC02000597

MMsINC code: MMs02842894

Type: Ionized
Formula: C₉H₂₂N+

SMILES:

[NH2+](C(CCCC(C)C)C)C

InChI:

InChI=1/C9H21N/c1-8(2)6-5-7-9(3)10-4/h8-10H,5-7H2,1-4H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.97807 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.282 g/mol	logS: -2.25016	SlogP: 1.3944	Reactive groups: 0

Topological Properties
Globularity: 0.0938313	Sterimol/B1: 2.31683	Sterimol/B2: 2.65608	Sterimol/B3: 4.16138
Sterimol/B4: 4.78643	Sterimol/L: 12.6301

Surface and Volume Properties
Accessible surface: 405.665	Positive charged surface: 343.822	Negative charged surface: 61.8431	Volume: 187.625
Hydrophobic surface: 304.593	Hydrophilic surface: 101.072

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:

MMs02842893
PUBCHEM-ZINC02000597