MMsINC Database Search


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MMsINC code: MMs00402428

Type: Ionized
Formula: C₁₈H₂₅N₄O₄+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)Nc1cnc2c(ccc(OC)c2)c1O

InChI:

InChI=1/C18H24N4O4/c1-25-13-3-4-14-15(11-13)20-12-16(17(14)23)21-18(24)19-5-2-6-22-7-9-26-10-8-22/h3-4,11-12H,2,5-10H2,1H3,(H,20,23)(H2,19,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9475 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -2.07191	SlogP: 0.3757	Reactive groups: 0

Topological Properties
Globularity: 0.0245212	Sterimol/B1: 3.1352	Sterimol/B2: 3.53118	Sterimol/B3: 3.53324
Sterimol/B4: 6.06866	Sterimol/L: 21.8439

Surface and Volume Properties
Accessible surface: 652.7	Positive charged surface: 526.417	Negative charged surface: 120.669	Volume: 345.625
Hydrophobic surface: 487.31	Hydrophilic surface: 165.39

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00402427
ASINEX-ZINC04908244