MMsINC Database Search


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MMsINC code: MMs03386664

Type: Neutral
Formula: C₂₄H₂₂N₅+

SMILES:

[n+]1(c2c([nH]c1\C=N\c1nc3c(n1Cc1ccc(cc1)C)cccc3)cccc2)C

InChI:

InChI=1/C24H21N5/c1-17-11-13-18(14-12-17)16-29-22-10-6-4-8-20(22)27-24(29)25-15-23-26-19-7-3-5-9-21(19)28(23)2/h3-15H,16H2,1-2H3/p+1/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3937 kcal/mol

Physical Properties
Molecular Weight: 380.475 g/mol	logS: -6.58803	SlogP: 5.07502	Reactive groups: 0

Topological Properties
Globularity: 0.0726829	Sterimol/B1: 2.19569	Sterimol/B2: 2.37801	Sterimol/B3: 5.58572
Sterimol/B4: 10.9981	Sterimol/L: 17.2157

Surface and Volume Properties
Accessible surface: 679.73	Positive charged surface: 431.81	Negative charged surface: 247.92	Volume: 386.125
Hydrophobic surface: 561.797	Hydrophilic surface: 117.933

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.