MMsINC Database Search


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MMsINC code: MMs01938056

Type: Ionized
Formula: C₂₀H₂₆N₅O+

SMILES:

O1CC[NH+](CC1)CCNC=1n2ncc(c2N=C(C)C=1C)-c1ccccc1

InChI:

InChI=1/C20H25N5O/c1-15-16(2)23-20-18(17-6-4-3-5-7-17)14-22-25(20)19(15)21-8-9-24-10-12-26-13-11-24/h3-7,14,21H,8-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.085 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -3.64061	SlogP: 1.3493	Reactive groups: 0

Topological Properties
Globularity: 0.0320684	Sterimol/B1: 2.08036	Sterimol/B2: 3.01296	Sterimol/B3: 3.50202
Sterimol/B4: 9.83722	Sterimol/L: 18.4169

Surface and Volume Properties
Accessible surface: 648.117	Positive charged surface: 481.938	Negative charged surface: 166.179	Volume: 361.875
Hydrophobic surface: 585.423	Hydrophilic surface: 62.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01938055
IBS-ZINC05307947