MMsINC Database Search


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MMsINC code: MMs00570792

Type: Ionized
Formula: C₉H₁₉N₂O+

SMILES:

O=C(N)C1CCC[NH+](C1)CCC

InChI:

InChI=1/C9H18N2O/c1-2-5-11-6-3-4-8(7-11)9(10)12/h8H,2-7H2,1H3,(H2,10,12)/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.425814 kcal/mol

Physical Properties
Molecular Weight: 171.264 g/mol	logS: -0.58044	SlogP: -0.8234	Reactive groups: 0

Topological Properties
Globularity: 0.0825862	Sterimol/B1: 2.88144	Sterimol/B2: 3.17359	Sterimol/B3: 3.36736
Sterimol/B4: 5.04723	Sterimol/L: 12.999

Surface and Volume Properties
Accessible surface: 400.869	Positive charged surface: 320.202	Negative charged surface: 80.6676	Volume: 187.25
Hydrophobic surface: 256.932	Hydrophilic surface: 143.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00570791
CHEMBLOCK-ZINC04698328