MMsINC Database Search


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MMsINC code: MMs00052595

Type: Ionized
Formula: C₁₃H₂₁N₂O+

SMILES:

O(CCC[NH+]1CCNCC1)c1ccccc1

InChI:

InChI=1/C13H20N2O/c1-2-5-13(6-3-1)16-12-4-9-15-10-7-14-8-11-15/h1-3,5-6,14H,4,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9397 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -1.42631	SlogP: -0.0564	Reactive groups: 0

Topological Properties
Globularity: 0.0352612	Sterimol/B1: 3.13668	Sterimol/B2: 3.29744	Sterimol/B3: 3.48982
Sterimol/B4: 3.90943	Sterimol/L: 16.3033

Surface and Volume Properties
Accessible surface: 491.36	Positive charged surface: 381.473	Negative charged surface: 109.887	Volume: 241
Hydrophobic surface: 434.084	Hydrophilic surface: 57.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00052594
APOLLO-ZINC02518327