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MMsINC code: MMs01685499

Type: Neutral
Formula: C₂₁H₂₀N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)Cc1ccc(cc1)C(=O)Nc1ccccc1)C

InChI:

InChI=1/C21H19N5O3/c1-24-18-17(20(28)25(2)21(24)29)26(13-22-18)12-14-8-10-15(11-9-14)19(27)23-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1697 kcal/mol

Physical Properties
Molecular Weight: 390.423 g/mol	logS: -4.40183	SlogP: 2.511	Reactive groups: 0

Topological Properties
Globularity: 0.104658	Sterimol/B1: 2.21613	Sterimol/B2: 4.02492	Sterimol/B3: 6.48603
Sterimol/B4: 7.04327	Sterimol/L: 17.5077

Surface and Volume Properties
Accessible surface: 651.541	Positive charged surface: 448.916	Negative charged surface: 202.624	Volume: 366.625
Hydrophobic surface: 491.193	Hydrophilic surface: 160.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01685500
ENAMINE-ZINC06607789