MMsINC Database Search


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MMsINC code: MMs03351515

Type: Neutral
Formula: C₂₁H₂₀N₅+

SMILES:

[n+]12[nH]c(C)c(c1nc1c(CCC1)c2Nc1ccncc1)-c1ccccc1

InChI:

InChI=1/C21H19N5/c1-14-19(15-6-3-2-4-7-15)21-24-18-9-5-8-17(18)20(26(21)25-14)23-16-10-12-22-13-11-16/h2-4,6-7,10-13H,5,8-9H2,1H3,(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)=127.33 kcal/mol

Physical Properties
Molecular Weight: 342.426 g/mol	logS: -5.08996	SlogP: 3.75106	Reactive groups: 0

Topological Properties
Globularity: 0.110829	Sterimol/B1: 2.33567	Sterimol/B2: 2.51043	Sterimol/B3: 5.41544
Sterimol/B4: 9.31242	Sterimol/L: 15.7863

Surface and Volume Properties
Accessible surface: 615.329	Positive charged surface: 430.186	Negative charged surface: 185.142	Volume: 339.875
Hydrophobic surface: 539.391	Hydrophilic surface: 75.938

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.