MMsINC Database Search


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MMsINC code: MMs02067813

Type: Neutral
Formula: C₂₁H₁₉N₅O₃

SMILES:

O(CC)c1ccccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1ccc(cc1)C

InChI:

InChI=1/C21H19N5O3/c1-3-29-15-7-5-4-6-14(15)26-20-17(24-21(26)28)16(18(22)27)23-19(25-20)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H2,22,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.629 kcal/mol

Physical Properties
Molecular Weight: 389.415 g/mol	logS: -6.48075	SlogP: 3.63322	Reactive groups: 0

Topological Properties
Globularity: 0.211533	Sterimol/B1: 2.27071	Sterimol/B2: 4.92195	Sterimol/B3: 7.58716
Sterimol/B4: 8.73029	Sterimol/L: 14.3942

Surface and Volume Properties
Accessible surface: 660.687	Positive charged surface: 406.773	Negative charged surface: 248.743	Volume: 361
Hydrophobic surface: 448.519	Hydrophilic surface: 212.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.