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NCID-ZINC01687482

MMsINC code: MMs02320182

Type: Ionized
Formula: C₁₀H₂₄NO+

SMILES:

OCCCCC[NH2+]C(CC)CC

InChI:

InChI=1/C10H23NO/c1-3-10(4-2)11-8-6-5-7-9-12/h10-12H,3-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.58669 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.308 g/mol	logS: -0.79382	SlogP: 0.901	Reactive groups: 0

Topological Properties
Globularity: 0.0532174	Sterimol/B1: 2.52846	Sterimol/B2: 2.8321	Sterimol/B3: 3.11531
Sterimol/B4: 6.53956	Sterimol/L: 14.5114

Surface and Volume Properties
Accessible surface: 458.381	Positive charged surface: 371.478	Negative charged surface: 86.9033	Volume: 211.5
Hydrophobic surface: 347.212	Hydrophilic surface: 111.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02320181
NCID-ZINC01687482