MMsINC Database Search


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MMsINC code: MMs00896519

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)CC(=O)NC2CCCCC2)C(=C1)C

InChI:

InChI=1/C19H22N4O2/c1-13-11-17(24)21-19-15-9-5-6-10-16(15)22(23(13)19)12-18(25)20-14-7-3-2-4-8-14/h5-6,9-11,14H,2-4,7-8,12H2,1H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.306 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -4.22961	SlogP: 2.3631	Reactive groups: 0

Topological Properties
Globularity: 0.0867457	Sterimol/B1: 2.53393	Sterimol/B2: 3.1214	Sterimol/B3: 4.8478
Sterimol/B4: 8.74801	Sterimol/L: 15.0429

Surface and Volume Properties
Accessible surface: 579.497	Positive charged surface: 369.132	Negative charged surface: 210.365	Volume: 325.125
Hydrophobic surface: 459.404	Hydrophilic surface: 120.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.