MMsINC Database Search


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MMsINC code: MMs02901183

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(Nc1ccccc1)N1CCCN(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H22N4O2/c24-18(20-16-8-3-1-4-9-16)22-12-7-13-23(15-14-22)19(25)21-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1396 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.40447	SlogP: 3.4583	Reactive groups: 0

Topological Properties
Globularity: 0.163404	Sterimol/B1: 2.49177	Sterimol/B2: 3.50548	Sterimol/B3: 4.50491
Sterimol/B4: 8.3675	Sterimol/L: 14.8283

Surface and Volume Properties
Accessible surface: 594.209	Positive charged surface: 387.302	Negative charged surface: 206.908	Volume: 332
Hydrophobic surface: 543.175	Hydrophilic surface: 51.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.