MMsINC Database Search


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MMsINC code: MMs00231209

Type: Ionized
Formula: C₂₀H₂₃N₆O₂+

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ccncc1)CN1CC[NH+](CC1)C

InChI:

InChI=1/C20H22N6O2/c1-24-10-12-25(13-11-24)14-26-17-5-3-2-4-16(17)18(20(26)28)22-23-19(27)15-6-8-21-9-7-15/h2-9H,10-14H2,1H3,(H,23,27)/p+1/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.53 kcal/mol

Physical Properties
Molecular Weight: 379.444 g/mol	logS: -2.44948	SlogP: -0.6499	Reactive groups: 0

Topological Properties
Globularity: 0.11907	Sterimol/B1: 2.21962	Sterimol/B2: 2.33241	Sterimol/B3: 5.70549
Sterimol/B4: 10.9465	Sterimol/L: 15.4226

Surface and Volume Properties
Accessible surface: 649.717	Positive charged surface: 481.782	Negative charged surface: 167.935	Volume: 362.75
Hydrophobic surface: 489.769	Hydrophilic surface: 159.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00231208
ASINEX-ZINC01211450