MMsINC Database Search


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MMsINC code: MMs03350643

Type: Neutral
Formula: C₂₄H₂₂N₅+

SMILES:

[n+]1(c2c([nH]c1C)cc(\N=C\c1nc3c(n1Cc1ccccc1)cccc3)cc2)C

InChI:

InChI=1/C24H21N5/c1-17-26-21-14-19(12-13-22(21)28(17)2)25-15-24-27-20-10-6-7-11-23(20)29(24)16-18-8-4-3-5-9-18/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)=86.1795 kcal/mol

Physical Properties
Molecular Weight: 380.475 g/mol	logS: -5.50466	SlogP: 5.07502	Reactive groups: 0

Topological Properties
Globularity: 0.0289637	Sterimol/B1: 3.42891	Sterimol/B2: 3.47648	Sterimol/B3: 4.60755
Sterimol/B4: 7.45355	Sterimol/L: 18.5154

Surface and Volume Properties
Accessible surface: 674.419	Positive charged surface: 421.362	Negative charged surface: 253.057	Volume: 382.625
Hydrophobic surface: 549.32	Hydrophilic surface: 125.099

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.