MMsINC Database Search


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MMsINC code: MMs00924291

Type: Neutral
Formula: C₂₃H₂₃N₆+

SMILES:

[nH+]1ccccc1N1CCN(CC1)c1nnc(c2c1cccc2)Cc1cccnc1

InChI:

InChI=1/C23H22N6/c1-2-8-20-19(7-1)21(16-18-6-5-10-24-17-18)26-27-23(20)29-14-12-28(13-15-29)22-9-3-4-11-25-22/h1-11,17H,12-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.257 kcal/mol

Physical Properties
Molecular Weight: 383.479 g/mol	logS: -3.83314	SlogP: 2.75627	Reactive groups: 0

Topological Properties
Globularity: 0.0810957	Sterimol/B1: 2.28514	Sterimol/B2: 2.38298	Sterimol/B3: 5.24297
Sterimol/B4: 7.69289	Sterimol/L: 19.6792

Surface and Volume Properties
Accessible surface: 656.82	Positive charged surface: 463.001	Negative charged surface: 185.733	Volume: 379.375
Hydrophobic surface: 544.439	Hydrophilic surface: 112.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs00924292
CHEMDIV-ZINC04056798