MMsINC Database Search


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MMsINC code: MMs00778780

Type: Ionized
Formula: C₂₁H₂₆N₅O₂+

SMILES:

O(C)c1cc(OC)ccc1Nc1nc(nc2c1cccc2)N1CC[NH+](CC1)C

InChI:

InChI=1/C21H25N5O2/c1-25-10-12-26(13-11-25)21-23-17-7-5-4-6-16(17)20(24-21)22-18-9-8-15(27-2)14-19(18)28-3/h4-9,14H,10-13H2,1-3H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1221 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -4.71825	SlogP: 1.7253	Reactive groups: 0

Topological Properties
Globularity: 0.0574026	Sterimol/B1: 3.21122	Sterimol/B2: 3.91162	Sterimol/B3: 4.16119
Sterimol/B4: 10.9277	Sterimol/L: 15.9997

Surface and Volume Properties
Accessible surface: 676.791	Positive charged surface: 547.036	Negative charged surface: 124.249	Volume: 380.75
Hydrophobic surface: 567.408	Hydrophilic surface: 109.383

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:

MMs00778779
CHEMBRIDGE-ZINC04703351