MMsINC Database Search


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MMsINC code: MMs02902293

Type: Neutral
Formula: C₈H₁₇N₂O+

SMILES:

O=C(N1CC[N+](CC1)(C)C)C

InChI:

InChI=1/C8H17N2O/c1-8(11)9-4-6-10(2,3)7-5-9/h4-7H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4264 kcal/mol

Physical Properties
Molecular Weight: 157.237 g/mol	logS: 0.41917	SlogP: -0.0751	Reactive groups: 0

Topological Properties
Globularity: 0.200717	Sterimol/B1: 3.15948	Sterimol/B2: 3.21587	Sterimol/B3: 3.51052
Sterimol/B4: 4.40549	Sterimol/L: 10.9314

Surface and Volume Properties
Accessible surface: 349.115	Positive charged surface: 297.68	Negative charged surface: 51.4357	Volume: 169.75
Hydrophobic surface: 265.711	Hydrophilic surface: 83.404

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.