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MMsINC code: MMs00759498

Type: Neutral
Formula: C₁₉H₂₇N₅O₂

SMILES:

O=C(N)C1(N2CCCCC2)CCN(CC1)C(NC(=O)c1ccccc1)=N

InChI:

InChI=1/C19H27N5O2/c20-17(26)19(24-11-5-2-6-12-24)9-13-23(14-10-19)18(21)22-16(25)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2,(H2,20,26)(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1458 kcal/mol

Physical Properties
Molecular Weight: 357.458 g/mol	logS: -3.33729	SlogP: 1.15697	Reactive groups: 0

Topological Properties
Globularity: 0.0968115	Sterimol/B1: 2.64365	Sterimol/B2: 3.91865	Sterimol/B3: 4.79048
Sterimol/B4: 6.51597	Sterimol/L: 17.3585

Surface and Volume Properties
Accessible surface: 609.074	Positive charged surface: 419.141	Negative charged surface: 189.934	Volume: 348
Hydrophobic surface: 439.019	Hydrophilic surface: 170.055

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00759499
CHEMBRIDGE-ZINC04018859