MMsINC Database Search


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MMsINC code: MMs02166352

Type: Ionized
Formula: C₁₇H₂₅N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C17H24N4O3/c1-22-15-10-13-14(11-16(15)23-2)19-12-20-17(13)18-4-3-5-21-6-8-24-9-7-21/h10-12H,3-9H2,1-2H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8935 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.70965	SlogP: 0.3641	Reactive groups: 0

Topological Properties
Globularity: 0.0232411	Sterimol/B1: 2.51362	Sterimol/B2: 2.65701	Sterimol/B3: 3.76092
Sterimol/B4: 9.46628	Sterimol/L: 19.4589

Surface and Volume Properties
Accessible surface: 620.705	Positive charged surface: 538.57	Negative charged surface: 77.6529	Volume: 328.25
Hydrophobic surface: 486.382	Hydrophilic surface: 134.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02166351
MAYBRIDGE-ZINC04324135