MMsINC Database Search


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MMsINC code: MMs01862084

Type: Ionized
Formula: C₁₈H₂₅N₄O₃+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCC[NH+](CCO)CCO

InChI:

InChI=1/C18H24N4O3/c1-13-3-4-15-14(11-13)16-17(20-15)18(25)22(12-19-16)6-2-5-21(7-9-23)8-10-24/h3-4,11-12,20,23-24H,2,5-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8519 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.56867	SlogP: -0.14848	Reactive groups: 0

Topological Properties
Globularity: 0.0696412	Sterimol/B1: 3.45867	Sterimol/B2: 3.48221	Sterimol/B3: 5.31347
Sterimol/B4: 5.59798	Sterimol/L: 17.8909

Surface and Volume Properties
Accessible surface: 627.93	Positive charged surface: 469.937	Negative charged surface: 152.454	Volume: 339.75
Hydrophobic surface: 436.212	Hydrophilic surface: 191.718

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01862083
IBS-ZINC02431792