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MMsINC code: MMs00844298

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C(N)c1ccc(NC(=O)CN2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C18H21N5O2/c19-18(25)14-4-6-15(7-5-14)21-17(24)13-22-9-11-23(12-10-22)16-3-1-2-8-20-16/h1-8H,9-13H2,(H2,19,25)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.431 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -2.66069	SlogP: 0.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0280708	Sterimol/B1: 2.50657	Sterimol/B2: 2.9809	Sterimol/B3: 3.94992
Sterimol/B4: 6.88932	Sterimol/L: 19.3484

Surface and Volume Properties
Accessible surface: 604.601	Positive charged surface: 428.239	Negative charged surface: 176.362	Volume: 322.5
Hydrophobic surface: 435.055	Hydrophilic surface: 169.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs00844299
CHEMDIV-ZINC00224490