MMsINC Database Search


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MMsINC code: MMs00783448

Type: Ionized
Formula: C₁₀H₂₁N₂O₂+

SMILES:

O(CC)C(=O)NC1CC[NH+](CC1)CC

InChI:

InChI=1/C10H20N2O2/c1-3-12-7-5-9(6-8-12)11-10(13)14-4-2/h9H,3-8H2,1-2H3,(H,11,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.8771 kcal/mol

Physical Properties
Molecular Weight: 201.29 g/mol	logS: -0.92023	SlogP: -0.2003	Reactive groups: 0

Topological Properties
Globularity: 0.0532285	Sterimol/B1: 2.49861	Sterimol/B2: 2.55832	Sterimol/B3: 3.81353
Sterimol/B4: 4.90822	Sterimol/L: 15.972

Surface and Volume Properties
Accessible surface: 458.425	Positive charged surface: 376.255	Negative charged surface: 82.1695	Volume: 214.875
Hydrophobic surface: 328.465	Hydrophilic surface: 129.96

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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Parent related molecule:

MMs00783447
CHEMBRIDGE-ZINC04749899