MMsINC Database Search


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MMsINC code: MMs02909705

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C19H22N4O3/c1-19(2,3)13-8-6-12(7-9-13)14(24)10-23-11-20-15-16(23)21(4)18(26)22(5)17(15)25/h6-9,11H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9798 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -4.80716	SlogP: 2.9717	Reactive groups: 0

Topological Properties
Globularity: 0.0586929	Sterimol/B1: 3.0404	Sterimol/B2: 4.48359	Sterimol/B3: 4.65411
Sterimol/B4: 4.86651	Sterimol/L: 17.805

Surface and Volume Properties
Accessible surface: 598.719	Positive charged surface: 402.81	Negative charged surface: 195.909	Volume: 337.375
Hydrophobic surface: 427.467	Hydrophilic surface: 171.252

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.