MMsINC Database Search


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MMsINC code: MMs01973383

Type: Neutral
Formula: C₁₉H₂₅N₆+

SMILES:

[NH+]1(CCN(CC1)c1nc(nc2n(ncc12)CCc1ccccc1)C)C

InChI:

InChI=1/C19H24N6/c1-15-21-18(24-12-10-23(2)11-13-24)17-14-20-25(19(17)22-15)9-8-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9504 kcal/mol

Physical Properties
Molecular Weight: 337.451 g/mol	logS: -3.31164	SlogP: 0.97849	Reactive groups: 0

Topological Properties
Globularity: 0.0406426	Sterimol/B1: 2.08688	Sterimol/B2: 3.46558	Sterimol/B3: 3.61451
Sterimol/B4: 8.17904	Sterimol/L: 19.1131

Surface and Volume Properties
Accessible surface: 636.32	Positive charged surface: 491.708	Negative charged surface: 139.175	Volume: 348.625
Hydrophobic surface: 537.636	Hydrophilic surface: 98.684

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01973384
IFLAB-ZINC00082118