MMsINC Database Search


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MMsINC code: MMs01955780

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O(C)c1cc2c(nc3n(nc(NC(=O)c4cccnc4)c3c2)CCC)cc1

InChI:

InChI=1/C20H19N5O2/c1-3-9-25-19-16(11-14-10-15(27-2)6-7-17(14)22-19)18(24-25)23-20(26)13-5-4-8-21-12-13/h4-8,10-12H,3,9H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3153 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -4.98968	SlogP: 3.9168	Reactive groups: 0

Topological Properties
Globularity: 0.0160006	Sterimol/B1: 1.97642	Sterimol/B2: 2.45516	Sterimol/B3: 3.21914
Sterimol/B4: 11.3732	Sterimol/L: 18.143

Surface and Volume Properties
Accessible surface: 634.222	Positive charged surface: 443.643	Negative charged surface: 181.032	Volume: 341.625
Hydrophobic surface: 518.755	Hydrophilic surface: 115.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.