MMsINC Database Search


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MMsINC code: MMs03317306

Type: Ionized
Formula: C₁₃H₂₁N₂O+

SMILES:

OC(CNc1ccccc1)C[NH+]1CCCC1

InChI:

InChI=1/C13H20N2O/c16-13(11-15-8-4-5-9-15)10-14-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.175 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -1.40468	SlogP: 0.1381	Reactive groups: 0

Topological Properties
Globularity: 0.0348268	Sterimol/B1: 3.06548	Sterimol/B2: 3.24546	Sterimol/B3: 3.55731
Sterimol/B4: 4.08231	Sterimol/L: 16.1872

Surface and Volume Properties
Accessible surface: 480.398	Positive charged surface: 359.355	Negative charged surface: 121.043	Volume: 240.625
Hydrophobic surface: 412.354	Hydrophilic surface: 68.044

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

MMs03317305
PUBCHEM-ZINC05593459