MMsINC Database Search


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MMsINC code: MMs03019931

Type: Ionized
Formula: C₁₈H₂₆N₃O+

SMILES:

OC1(c2c(nn(CC)c2C)-c2c1cccc2)CCC[NH+](C)C

InChI:

InChI=1/C18H25N3O/c1-5-21-13(2)16-17(19-21)14-9-6-7-10-15(14)18(16,22)11-8-12-20(3)4/h6-7,9-10,22H,5,8,11-12H2,1-4H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4565 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -2.92117	SlogP: 1.93032	Reactive groups: 0

Topological Properties
Globularity: 0.104307	Sterimol/B1: 2.58751	Sterimol/B2: 2.63466	Sterimol/B3: 5.3554
Sterimol/B4: 8.95723	Sterimol/L: 15.4034

Surface and Volume Properties
Accessible surface: 586.67	Positive charged surface: 448.198	Negative charged surface: 138.473	Volume: 320
Hydrophobic surface: 447.728	Hydrophilic surface: 138.942

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:

MMs03019930
PUBCHEM-ZINC03604189