MMsINC Database Search


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MMsINC code: MMs00774943

Type: Ionized
Formula: C₁₆H₂₇N₂O+

SMILES:

O(CC)c1ccc(cc1)CNCC1[NH+](CCC1)CC

InChI:

InChI=1/C16H26N2O/c1-3-18-11-5-6-15(18)13-17-12-14-7-9-16(10-8-14)19-4-2/h7-10,15,17H,3-6,11-13H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5875 kcal/mol

Physical Properties
Molecular Weight: 263.405 g/mol	logS: -2.25606	SlogP: 1.5085	Reactive groups: 0

Topological Properties
Globularity: 0.0638541	Sterimol/B1: 2.35105	Sterimol/B2: 3.59057	Sterimol/B3: 3.71932
Sterimol/B4: 7.32726	Sterimol/L: 17.6325

Surface and Volume Properties
Accessible surface: 576.402	Positive charged surface: 446.041	Negative charged surface: 130.361	Volume: 296.25
Hydrophobic surface: 500.32	Hydrophilic surface: 76.082

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

search links for this molecule:

Parent related molecule:

MMs00774942
CHEMBRIDGE-ZINC04657603