MMsINC Database Search


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MMsINC code: MMs03351185

Type: Neutral
Formula: C₂₁H₂₂N₅+

SMILES:

[n+]12[nH]c(C)c(c1nc(cc2Nc1ccncc1)CCC)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-3-7-18-14-19(23-17-10-12-22-13-11-17)26-21(24-18)20(15(2)25-26)16-8-5-4-6-9-16/h4-6,8-14H,3,7H2,1-2H3,(H,22,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.341 kcal/mol

Physical Properties
Molecular Weight: 344.442 g/mol	logS: -5.54675	SlogP: 4.21489	Reactive groups: 0

Topological Properties
Globularity: 0.0651983	Sterimol/B1: 2.06727	Sterimol/B2: 3.18755	Sterimol/B3: 3.94115
Sterimol/B4: 11.038	Sterimol/L: 16.8047

Surface and Volume Properties
Accessible surface: 633.992	Positive charged surface: 443.76	Negative charged surface: 190.232	Volume: 349.5
Hydrophobic surface: 533.855	Hydrophilic surface: 100.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.