MMsINC Database Search


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MMsINC code: MMs00711194

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

O=C(NCCC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C14H22N2O/c1-3-16(4-2)12-8-11-15-14(17)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0635 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -2.2607	SlogP: 0.7312	Reactive groups: 0

Topological Properties
Globularity: 0.0825412	Sterimol/B1: 2.5568	Sterimol/B2: 2.95865	Sterimol/B3: 4.60102
Sterimol/B4: 6.35968	Sterimol/L: 15.9422

Surface and Volume Properties
Accessible surface: 523.891	Positive charged surface: 370.81	Negative charged surface: 153.082	Volume: 265.125
Hydrophobic surface: 421.717	Hydrophilic surface: 102.174

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:

MMs00711193
CHEMBRIDGE-ZINC02494317