MMsINC Database Search


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MMsINC code: MMs00036881

Type: Neutral
Formula: C₁₉H₂₆N₄O₂

SMILES:

O=C(N1CC(CC)C(CC1)CC(=O)N(CCC#N)C)c1cccnc1

InChI:

InChI=1/C19H26N4O2/c1-3-15-14-23(19(25)17-6-4-9-21-13-17)11-7-16(15)12-18(24)22(2)10-5-8-20/h4,6,9,13,15-16H,3,5,7,10-12,14H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4428 kcal/mol

Physical Properties
Molecular Weight: 342.443 g/mol	logS: -1.72037	SlogP: 2.33208	Reactive groups: 0

Topological Properties
Globularity: 0.0697656	Sterimol/B1: 2.32296	Sterimol/B2: 3.13421	Sterimol/B3: 4.37081
Sterimol/B4: 6.5841	Sterimol/L: 19.0316

Surface and Volume Properties
Accessible surface: 596.136	Positive charged surface: 440.818	Negative charged surface: 155.318	Volume: 344.5
Hydrophobic surface: 432.282	Hydrophilic surface: 163.854

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

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.