MMsINC Database Search


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MMsINC code: MMs01965519

Type: Ionized
Formula: C₂₀H₂₅N₆O+

SMILES:

Oc1ccccc1-c1nc-2n(n1)C=Nc1n(CCC[NH+](C)C)c(C)c(c1-2)C

InChI:

InChI=1/C20H24N6O/c1-13-14(2)25(11-7-10-24(3)4)19-17(13)20-22-18(23-26(20)12-21-19)15-8-5-6-9-16(15)27/h5-6,8-9,12,27H,7,10-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6006 kcal/mol

Physical Properties
Molecular Weight: 365.461 g/mol	logS: -4.6411	SlogP: 2.05854	Reactive groups: 0

Topological Properties
Globularity: 0.0320199	Sterimol/B1: 2.38687	Sterimol/B2: 3.049	Sterimol/B3: 3.85658
Sterimol/B4: 8.11176	Sterimol/L: 19.926

Surface and Volume Properties
Accessible surface: 655.666	Positive charged surface: 477.495	Negative charged surface: 178.171	Volume: 364.25
Hydrophobic surface: 501.709	Hydrophilic surface: 153.957

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01965518
IBS-ZINC06670125