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CHEMBLOCK-ZINC01442479

MMsINC code: MMs00527268

Type: Neutral
Formula: C₈H₁₅BrN₂O

SMILES:

BrCCN1CCN(CC1)C(=O)C

InChI:

InChI=1/C8H15BrN2O/c1-8(12)11-6-4-10(3-2-9)5-7-11/h2-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3527 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 235.125 g/mol	logS: -0.80474	SlogP: 0.5454	Reactive groups: 1

Topological Properties
Globularity: 0.0856555	Sterimol/B1: 2.64449	Sterimol/B2: 3.42169	Sterimol/B3: 3.43695
Sterimol/B4: 4.22446	Sterimol/L: 13.7523

Surface and Volume Properties
Accessible surface: 404.095	Positive charged surface: 255.727	Negative charged surface: 148.368	Volume: 194.875
Hydrophobic surface: 267.642	Hydrophilic surface: 136.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00527269
CHEMBLOCK-ZINC01442479