MMsINC Database Search


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MMsINC code: MMs02325647

Type: Ionized
Formula: C₁₅H₂₁N₆+

SMILES:

[NH+](CCN=C(Nc1ncccc1)Nc1ncccc1)(C)C

InChI:

InChI=1/C15H20N6/c1-21(2)12-11-18-15(19-13-7-3-5-9-16-13)20-14-8-4-6-10-17-14/h3-10H,11-12H2,1-2H3,(H2,16,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.589 kcal/mol

Physical Properties
Molecular Weight: 285.375 g/mol	logS: -1.32656	SlogP: 0.5011	Reactive groups: 0

Topological Properties
Globularity: 0.0575767	Sterimol/B1: 2.38785	Sterimol/B2: 3.84648	Sterimol/B3: 5.06031
Sterimol/B4: 8.96178	Sterimol/L: 14.3483

Surface and Volume Properties
Accessible surface: 576.459	Positive charged surface: 444.434	Negative charged surface: 132.025	Volume: 297.25
Hydrophobic surface: 444.406	Hydrophilic surface: 132.053

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

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Parent related molecule:

MMs02325645
NCID-ZINC01694457