MMsINC Database Search


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MMsINC code: MMs00258331

Type: Ionized
Formula: C₁₈H₂₆N₃O₃+

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)NCC[NH+](CC)CC)cccc2

InChI:

InChI=1/C18H25N3O3/c1-4-20(5-2)12-11-19-17(23)15-16(22)13-9-7-8-10-14(13)21(6-3)18(15)24/h7-10,22H,4-6,11-12H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1304 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -2.82057	SlogP: 0.3631	Reactive groups: 0

Topological Properties
Globularity: 0.05403	Sterimol/B1: 2.44677	Sterimol/B2: 2.49967	Sterimol/B3: 5.0388
Sterimol/B4: 7.85032	Sterimol/L: 17.3788

Surface and Volume Properties
Accessible surface: 604.642	Positive charged surface: 436.656	Negative charged surface: 167.987	Volume: 336.625
Hydrophobic surface: 447.34	Hydrophilic surface: 157.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00258330
ASINEX-ZINC01812697