MMsINC Database Search


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MMsINC code: MMs00308737

Type: Ionized
Formula: C₁₈H₂₈N₃O+

SMILES:

O=C1Nc2c(C=C1CNCC[NH+](CC)CC)c(cc(c2)C)C

InChI:

InChI=1/C18H27N3O/c1-5-21(6-2)8-7-19-12-15-11-16-14(4)9-13(3)10-17(16)20-18(15)22/h9-11,19H,5-8,12H2,1-4H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7384 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -3.46748	SlogP: 1.15324	Reactive groups: 0

Topological Properties
Globularity: 0.0362015	Sterimol/B1: 3.13227	Sterimol/B2: 3.14035	Sterimol/B3: 4.04677
Sterimol/B4: 6.23559	Sterimol/L: 18.4211

Surface and Volume Properties
Accessible surface: 617.286	Positive charged surface: 450.245	Negative charged surface: 167.041	Volume: 331.625
Hydrophobic surface: 471.831	Hydrophilic surface: 145.455

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

MMs00308736
ASINEX-ZINC04132809