MMsINC Database Search


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MMsINC code: MMs03211423

Type: Neutral
Formula: C₁₉H₂₄N₅+

SMILES:

[n+]1(n(c2c(cccc2)c1N=Nc1ccc(N(CC)CC)cc1)C)C

InChI:

InChI=1/C19H24N5/c1-5-24(6-2)16-13-11-15(12-14-16)20-21-19-17-9-7-8-10-18(17)22(3)23(19)4/h7-14H,5-6H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.253 kcal/mol

Physical Properties
Molecular Weight: 322.436 g/mol	logS: -4.21712	SlogP: 4.9828	Reactive groups: 0

Topological Properties
Globularity: 0.024391	Sterimol/B1: 2.0819	Sterimol/B2: 2.83365	Sterimol/B3: 4.53984
Sterimol/B4: 7.5926	Sterimol/L: 16.5473

Surface and Volume Properties
Accessible surface: 619.854	Positive charged surface: 425.894	Negative charged surface: 187.696	Volume: 337.75
Hydrophobic surface: 526.722	Hydrophilic surface: 93.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.