MMsINC Database Search


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MMsINC code: MMs02635456

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C(Nc1cc(ccc1)C#N)CCCC(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C19H16N4O2/c20-12-14-4-1-6-16(10-14)22-18(24)8-3-9-19(25)23-17-7-2-5-15(11-17)13-21/h1-2,4-7,10-11H,3,8-9H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0412 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.25087	SlogP: 3.17747	Reactive groups: 0

Topological Properties
Globularity: 0.0150816	Sterimol/B1: 2.097	Sterimol/B2: 3.60282	Sterimol/B3: 3.76833
Sterimol/B4: 6.46412	Sterimol/L: 18.9967

Surface and Volume Properties
Accessible surface: 627.426	Positive charged surface: 362.487	Negative charged surface: 264.939	Volume: 319.875
Hydrophobic surface: 384.45	Hydrophilic surface: 242.976

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: no related molecules available.