MMsINC Database Search


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MMsINC code: MMs00715003

Type: Ionized
Formula: C₁₆H₂₇N₂O+

SMILES:

O=C(NCCC[NH+](CC)CC)CCc1ccccc1

InChI:

InChI=1/C16H26N2O/c1-3-18(4-2)14-8-13-17-16(19)12-11-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9386 kcal/mol

Physical Properties
Molecular Weight: 263.405 g/mol	logS: -2.20409	SlogP: 1.05017	Reactive groups: 0

Topological Properties
Globularity: 0.0510008	Sterimol/B1: 2.15431	Sterimol/B2: 2.82749	Sterimol/B3: 4.70706
Sterimol/B4: 6.71728	Sterimol/L: 18.0387

Surface and Volume Properties
Accessible surface: 590.4	Positive charged surface: 426.158	Negative charged surface: 164.243	Volume: 300.75
Hydrophobic surface: 482.786	Hydrophilic surface: 107.614

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

search links for this molecule:

Parent related molecule:

MMs00715002
CHEMBRIDGE-ZINC02747785