MMsINC Database Search


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MMsINC code: MMs02339367

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

n1cc(ccc1)CCNCCCC

InChI:

InChI=1/C11H18N2/c1-2-3-7-12-9-6-11-5-4-8-13-10-11/h4-5,8,10,12H,2-3,6-7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9071 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -0.97291	SlogP: 2.01377	Reactive groups: 0

Topological Properties
Globularity: 0.0505802	Sterimol/B1: 2.84263	Sterimol/B2: 3.27161	Sterimol/B3: 3.40892
Sterimol/B4: 3.82575	Sterimol/L: 15.8521

Surface and Volume Properties
Accessible surface: 443.769	Positive charged surface: 348.183	Negative charged surface: 95.5859	Volume: 204.875
Hydrophobic surface: 386.803	Hydrophilic surface: 56.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02339368
NCID-ZINC01712646