MMsINC Database Search


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MMsINC code: MMs01182503

Type: Ionized
Formula: C₁₈H₂₁N₄+

SMILES:

[NH2+](Cc1cccnc1)Cc1nccn1Cc1ccccc1C

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+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8853 kcal/mol

Physical Properties
Molecular Weight: 293.394 g/mol	logS: -2.18262	SlogP: 2.69762	Reactive groups: 0

Topological Properties
Globularity: 0.120763	Sterimol/B1: 2.46316	Sterimol/B2: 5.22416	Sterimol/B3: 5.33252
Sterimol/B4: 6.11533	Sterimol/L: 15.2006

Surface and Volume Properties
Accessible surface: 560.018	Positive charged surface: 403.658	Negative charged surface: 156.36	Volume: 311.75
Hydrophobic surface: 485.446	Hydrophilic surface: 74.572

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01182501
COMGENEX-ZINC06687908