MMsINC Database Search


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MMsINC code: MMs02205132

Type: Ionized
Formula: C₁₁H₂₂N₃O₂+

SMILES:

O=C1NC(CC1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C11H21N3O2/c1-3-14(4-2)8-7-12-11(16)9-5-6-10(15)13-9/h9H,3-8H2,1-2H3,(H,12,16)(H,13,15)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7245 kcal/mol

Physical Properties
Molecular Weight: 228.316 g/mol	logS: -0.69613	SlogP: -1.6941	Reactive groups: 0

Topological Properties
Globularity: 0.0487368	Sterimol/B1: 2.34465	Sterimol/B2: 2.83907	Sterimol/B3: 3.44385
Sterimol/B4: 6.43429	Sterimol/L: 14.8111

Surface and Volume Properties
Accessible surface: 486.171	Positive charged surface: 371.185	Negative charged surface: 114.987	Volume: 238.875
Hydrophobic surface: 309.023	Hydrophilic surface: 177.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02205131
NANOSIN-ZINC04257028