MMsINC Database Search


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MMsINC code: MMs01035771

Type: Neutral
Formula: C₂₀H₂₄N₆O₃

SMILES:

O(C(=O)c1cc(NC(=O)CCC=2C(=Nc3n(nc(n3)CN)C=2C)C)ccc1)CC

InChI:

InChI=1/C20H24N6O3/c1-4-29-19(28)14-6-5-7-15(10-14)23-18(27)9-8-16-12(2)22-20-24-17(11-21)25-26(20)13(16)3/h5-7,10H,4,8-9,11,21H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.742 kcal/mol

Physical Properties
Molecular Weight: 396.451 g/mol	logS: -3.64524	SlogP: 2.9358	Reactive groups: 0

Topological Properties
Globularity: 0.0460399	Sterimol/B1: 2.40889	Sterimol/B2: 3.68655	Sterimol/B3: 4.34571
Sterimol/B4: 7.14324	Sterimol/L: 21.7843

Surface and Volume Properties
Accessible surface: 709.962	Positive charged surface: 471.591	Negative charged surface: 238.371	Volume: 375
Hydrophobic surface: 454.968	Hydrophilic surface: 254.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.