MMsINC Database Search


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MMsINC code: MMs00442152

Type: Neutral
Formula: C₁₀H₂₀N₂O

SMILES:

OC1CCCCC1N1CCNCC1

InChI:

InChI=1/C10H20N2O/c13-10-4-2-1-3-9(10)12-7-5-11-6-8-12/h9-11,13H,1-8H2/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1683 kcal/mol

Physical Properties
Molecular Weight: 184.283 g/mol	logS: -0.15759	SlogP: 0.1951	Reactive groups: 0

Topological Properties
Globularity: 0.183059	Sterimol/B1: 2.22746	Sterimol/B2: 3.18751	Sterimol/B3: 3.78241
Sterimol/B4: 5.75558	Sterimol/L: 11.611

Surface and Volume Properties
Accessible surface: 393.656	Positive charged surface: 340.45	Negative charged surface: 53.2066	Volume: 196.375
Hydrophobic surface: 317.458	Hydrophilic surface: 76.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00442153
ASINEX-ZINC06677780