MMsINC Database Search


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MMsINC code: MMs01189589

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)N(Cc1cccnc1)C1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.138 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -1.75917	SlogP: 2.3844	Reactive groups: 0

Topological Properties
Globularity: 0.0600281	Sterimol/B1: 2.45559	Sterimol/B2: 2.73666	Sterimol/B3: 4.38944
Sterimol/B4: 8.18412	Sterimol/L: 15.0732

Surface and Volume Properties
Accessible surface: 584.485	Positive charged surface: 437.74	Negative charged surface: 146.745	Volume: 329
Hydrophobic surface: 469.739	Hydrophilic surface: 114.746

Pharmacophoric Properties
Hydrogen bond donors: 0	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.