MMsINC Database Search


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MMsINC code: MMs02238451

Type: Ionized
Formula: C₁₈H₂₈N₃O+

SMILES:

O(C)c1cc2c(nc(NCCC[NH+](CC)CC)cc2C)cc1

InChI:

InChI=1/C18H27N3O/c1-5-21(6-2)11-7-10-19-18-12-14(3)16-13-15(22-4)8-9-17(16)20-18/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.447 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -3.33513	SlogP: 2.27852	Reactive groups: 0

Topological Properties
Globularity: 0.037385	Sterimol/B1: 2.00158	Sterimol/B2: 4.16968	Sterimol/B3: 5.21283
Sterimol/B4: 5.41554	Sterimol/L: 19.6351

Surface and Volume Properties
Accessible surface: 623.48	Positive charged surface: 476.996	Negative charged surface: 141.684	Volume: 330
Hydrophobic surface: 507.836	Hydrophilic surface: 115.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02238450
NCID-ZINC01581024