MMsINC Database Search


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MMsINC code: MMs03407201

Type: Neutral
Formula: C₉H₂₁N₂O₂+

SMILES:

O(CC[N+](C)(C)C)C(=O)NCCC

InChI:

InChI=1/C9H20N2O2/c1-5-6-10-9(12)13-8-7-11(2,3)4/h5-8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8961 kcal/mol

Physical Properties
Molecular Weight: 189.279 g/mol	logS: -0.13642	SlogP: 0.8288	Reactive groups: 0

Topological Properties
Globularity: 0.06623	Sterimol/B1: 3.35673	Sterimol/B2: 3.45095	Sterimol/B3: 3.57223
Sterimol/B4: 4.10551	Sterimol/L: 14.5066

Surface and Volume Properties
Accessible surface: 438.191	Positive charged surface: 381.658	Negative charged surface: 56.5332	Volume: 206.5
Hydrophobic surface: 310.203	Hydrophilic surface: 127.988

Pharmacophoric Properties
Hydrogen bond donors: 1	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.