MMsINC Database Search


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MMsINC code: MMs03386461

Type: Neutral
Formula: C₂₁H₂₄N₅+

SMILES:

[n+]12[nH]c(C)c(c1nc(cc2-n1ccnc1CC)C(C)C)-c1ccccc1

InChI:

InChI=1/C21H23N5/c1-5-18-22-11-12-25(18)19-13-17(14(2)3)23-21-20(15(4)24-26(19)21)16-9-7-6-8-10-16/h6-14H,5H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.915 kcal/mol

Physical Properties
Molecular Weight: 346.458 g/mol	logS: -5.38727	SlogP: 3.99529	Reactive groups: 0

Topological Properties
Globularity: 0.160883	Sterimol/B1: 2.3339	Sterimol/B2: 4.33948	Sterimol/B3: 6.34941
Sterimol/B4: 7.75193	Sterimol/L: 15.053

Surface and Volume Properties
Accessible surface: 629.792	Positive charged surface: 425.012	Negative charged surface: 204.78	Volume: 356.875
Hydrophobic surface: 509.353	Hydrophilic surface: 120.439

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.