MMsINC Database Search


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MMsINC code: MMs01182502

Type: Tautomer
Formula: C₁₈H₂₂N₄+2

SMILES:

[nH+]1ccn(Cc2ccccc2C)c1C[NH2+]Cc1cccnc1

InChI:

InChI=1/C18H20N4/c1-15-5-2-3-7-17(15)14-22-10-9-21-18(22)13-20-12-16-6-4-8-19-11-16/h2-11,20H,12-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2287 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -2.15823	SlogP: 2.11672	Reactive groups: 0

Topological Properties
Globularity: 0.141948	Sterimol/B1: 3.57198	Sterimol/B2: 4.0356	Sterimol/B3: 5.11769
Sterimol/B4: 6.46665	Sterimol/L: 14.5551

Surface and Volume Properties
Accessible surface: 541.732	Positive charged surface: 412.525	Negative charged surface: 129.208	Volume: 314.5
Hydrophobic surface: 419.719	Hydrophilic surface: 122.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

MMs01182501
COMGENEX-ZINC06687908