MMsINC Database Search


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MMsINC code: MMs01124056

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(N1CC(CCC1)C(=O)Nc1cc(C)c(cc1)C)c1nccnc1

InChI:

InChI=1/C19H22N4O2/c1-13-5-6-16(10-14(13)2)22-18(24)15-4-3-9-23(12-15)19(25)17-11-20-7-8-21-17/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)=129.039 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.31479	SlogP: 2.58434	Reactive groups: 0

Topological Properties
Globularity: 0.0208098	Sterimol/B1: 2.99286	Sterimol/B2: 3.05433	Sterimol/B3: 4.46423
Sterimol/B4: 4.77701	Sterimol/L: 19.3589

Surface and Volume Properties
Accessible surface: 604.252	Positive charged surface: 441.425	Negative charged surface: 162.826	Volume: 328.875
Hydrophobic surface: 511.252	Hydrophilic surface: 93

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.