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PUBCHEM-ZINC06778748

MMsINC code: MMs03858837

Type: Ionized
Formula: C₉H₂₀N+

SMILES:

[NH2+]1CC(CCC1)CCCC

InChI:

InChI=1/C9H19N/c1-2-3-5-9-6-4-7-10-8-9/h9-10H,2-8H2,1H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.31901 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 142.266 g/mol	logS: -1.83467	SlogP: 1.15	Reactive groups: 0

Topological Properties
Globularity: 0.0765009	Sterimol/B1: 2.76745	Sterimol/B2: 3.08633	Sterimol/B3: 3.20869
Sterimol/B4: 4.23646	Sterimol/L: 12.72

Surface and Volume Properties
Accessible surface: 378.853	Positive charged surface: 334.775	Negative charged surface: 44.0778	Volume: 176.25
Hydrophobic surface: 306.642	Hydrophilic surface: 72.211

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:

MMs03858836
PUBCHEM-ZINC06778748