MMsINC Database Search


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MMsINC code: MMs00482156

Type: Neutral
Formula: C₉H₂₁N₂O₂+

SMILES:

OC(=O)C(N)CCCC[N+](C)(C)C

InChI:

InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4252 kcal/mol

Physical Properties
Molecular Weight: 189.279 g/mol	logS: 0.34944	SlogP: 0.2748	Reactive groups: 0

Topological Properties
Globularity: 0.0903973	Sterimol/B1: 2.00249	Sterimol/B2: 2.8965	Sterimol/B3: 3.7096
Sterimol/B4: 5.1614	Sterimol/L: 13.3613

Surface and Volume Properties
Accessible surface: 429.984	Positive charged surface: 364.038	Negative charged surface: 65.9456	Volume: 205
Hydrophobic surface: 227.882	Hydrophilic surface: 202.102

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.