MMsINC Database Search


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MMsINC code: MMs01891208

Type: Ionized
Formula: C₁₉H₂₄N₅O+

SMILES:

O=C(Nc1ccccc1)NC(=N)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H23N5O/c20-18(22-19(25)21-17-9-5-2-6-10-17)24-13-11-23(12-14-24)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H3,20,21,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0805 kcal/mol

Physical Properties
Molecular Weight: 338.435 g/mol	logS: -3.54173	SlogP: 1.40997	Reactive groups: 0

Topological Properties
Globularity: 0.0406717	Sterimol/B1: 2.58432	Sterimol/B2: 3.49254	Sterimol/B3: 3.60264
Sterimol/B4: 7.65031	Sterimol/L: 19.5869

Surface and Volume Properties
Accessible surface: 637.424	Positive charged surface: 425.398	Negative charged surface: 212.026	Volume: 345.25
Hydrophobic surface: 503.895	Hydrophilic surface: 133.529

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs01891207
IBS-ZINC04740188