MMsINC Database Search


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MMsINC code: MMs01124052

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(N1CC(CCC1)C(=O)Nc1ccc(cc1)C)c1ncc(nc1)C

InChI:

InChI=1/C19H22N4O2/c1-13-5-7-16(8-6-13)22-18(24)15-4-3-9-23(12-15)19(25)17-11-20-14(2)10-21-17/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.859 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.15426	SlogP: 2.58434	Reactive groups: 0

Topological Properties
Globularity: 0.0173875	Sterimol/B1: 2.80364	Sterimol/B2: 3.16189	Sterimol/B3: 3.80168
Sterimol/B4: 5.32353	Sterimol/L: 20.3368

Surface and Volume Properties
Accessible surface: 615.19	Positive charged surface: 435.945	Negative charged surface: 179.245	Volume: 330
Hydrophobic surface: 526.32	Hydrophilic surface: 88.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.