MMsINC Database Search


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MMsINC code: MMs02384200

Type: Neutral
Formula: C₂₁H₂₁N₄+

SMILES:

[n+]1(c2cc(N)c(cc2nc2cc(C)c(N)cc12)C)-c1ccccc1C

InChI:

InChI=1/C21H20N4/c1-12-6-4-5-7-19(12)25-20-10-15(22)13(2)8-17(20)24-18-9-14(3)16(23)11-21(18)25/h4-11H,1-3H3,(H3,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.3 kcal/mol

Physical Properties
Molecular Weight: 329.427 g/mol	logS: -4.11621	SlogP: 3.75436	Reactive groups: 0

Topological Properties
Globularity: 0.109166	Sterimol/B1: 2.20688	Sterimol/B2: 5.23047	Sterimol/B3: 6.27996
Sterimol/B4: 6.85469	Sterimol/L: 14.1935

Surface and Volume Properties
Accessible surface: 573.555	Positive charged surface: 370.07	Negative charged surface: 203.485	Volume: 330.125
Hydrophobic surface: 441.835	Hydrophilic surface: 131.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.