MMsINC Database Search


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MMsINC code: MMs00531579

Type: Neutral
Formula: C₁₉H₂₅N₅O₄

SMILES:

O(C)c1cc(ccc1OC)CCNc1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C19H25N5O4/c1-6-24-15-16(22(2)19(26)23(3)17(15)25)21-18(24)20-10-9-12-7-8-13(27-4)14(11-12)28-5/h7-8,11H,6,9-10H2,1-5H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3981 kcal/mol

Physical Properties
Molecular Weight: 387.44 g/mol	logS: -3.34387	SlogP: 2.48297	Reactive groups: 0

Topological Properties
Globularity: 0.0877443	Sterimol/B1: 2.51181	Sterimol/B2: 4.3618	Sterimol/B3: 5.24537
Sterimol/B4: 9.12667	Sterimol/L: 19.0568

Surface and Volume Properties
Accessible surface: 680.052	Positive charged surface: 553.029	Negative charged surface: 127.023	Volume: 368.25
Hydrophobic surface: 542.256	Hydrophilic surface: 137.796

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.