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ACDBLOCKS-ZINC03734428

MMsINC code: MMs00001552

Type: Tautomer
Formula: C₉H₂₀N+

SMILES:

[NH2+]1CCCCC1CC(C)C

InChI:

InChI=1/C9H19N/c1-8(2)7-9-5-3-4-6-10-9/h8-10H,3-7H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.29295 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 142.266 g/mol	logS: -1.64666	SlogP: 1.1484	Reactive groups: 0

Topological Properties
Globularity: 0.156402	Sterimol/B1: 2.2545	Sterimol/B2: 2.81497	Sterimol/B3: 4.33101
Sterimol/B4: 4.53814	Sterimol/L: 11.4023

Surface and Volume Properties
Accessible surface: 370.932	Positive charged surface: 311.309	Negative charged surface: 59.6228	Volume: 176.125
Hydrophobic surface: 302.957	Hydrophilic surface: 67.975

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:

MMs00001551
ACDBLOCKS-ZINC03734428