MMsINC Database Search


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MMsINC code: MMs00703554

Type: Ionized
Formula: C₁₃H₂₁N₂O+

SMILES:

OCC[NH2+]Cc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C13H20N2O/c16-10-7-14-11-12-3-5-13(6-4-12)15-8-1-2-9-15/h3-6,14,16H,1-2,7-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2728 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -1.37824	SlogP: 0.6089	Reactive groups: 0

Topological Properties
Globularity: 0.0609914	Sterimol/B1: 2.4137	Sterimol/B2: 3.31098	Sterimol/B3: 3.55412
Sterimol/B4: 5.39624	Sterimol/L: 15.3804

Surface and Volume Properties
Accessible surface: 485.553	Positive charged surface: 396.2	Negative charged surface: 89.3532	Volume: 240.25
Hydrophobic surface: 399.576	Hydrophilic surface: 85.977

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:

MMs00703553
CHEMBRIDGE-ZINC02178153