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MMsINC code: MMs00405814

Type: Neutral
Formula: C₁₉H₂₆N₄O₂

SMILES:

O1CCN(CC1)Cc1[nH]c2c(n1)cc(NC(=O)C1CCCCC1)cc2

InChI:

InChI=1/C19H26N4O2/c24-19(14-4-2-1-3-5-14)20-15-6-7-16-17(12-15)22-18(21-16)13-23-8-10-25-11-9-23/h6-7,12,14H,1-5,8-11,13H2,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0841 kcal/mol

Physical Properties
Molecular Weight: 342.443 g/mol	logS: -3.85594	SlogP: 3.1803	Reactive groups: 0

Topological Properties
Globularity: 0.0303257	Sterimol/B1: 2.51113	Sterimol/B2: 2.81844	Sterimol/B3: 4.15398
Sterimol/B4: 6.11084	Sterimol/L: 20.1775

Surface and Volume Properties
Accessible surface: 630.829	Positive charged surface: 497.015	Negative charged surface: 133.814	Volume: 340.125
Hydrophobic surface: 537.178	Hydrophilic surface: 93.651

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00405815
ASINEX-ZINC04937124