MMsINC Database Search


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MMsINC code: MMs02164343

Type: Neutral
Formula: C₁₉H₂₃N₆+

SMILES:

[n+]1(c2[nH]nc(\N=C\C=C\c3ccccc3)c2c(NCC)cc1N)CC

InChI:

InChI=1/C19H22N6/c1-3-21-15-13-16(20)25(4-2)19-17(15)18(23-24-19)22-12-8-11-14-9-6-5-7-10-14/h5-13H,3-4H2,1-2H3,(H3,20,21,23,24)/p+1/b11-8+,22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2264 kcal/mol

Physical Properties
Molecular Weight: 335.435 g/mol	logS: -4.74098	SlogP: 3.5664	Reactive groups: 0

Topological Properties
Globularity: 0.0125022	Sterimol/B1: 2.53839	Sterimol/B2: 2.5486	Sterimol/B3: 2.94059
Sterimol/B4: 8.94655	Sterimol/L: 18.3423

Surface and Volume Properties
Accessible surface: 636.544	Positive charged surface: 427.756	Negative charged surface: 203.036	Volume: 340.625
Hydrophobic surface: 448.117	Hydrophilic surface: 188.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.