MMsINC Database Search


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MMsINC code: MMs01808410

Type: Neutral
Formula: C₂₃H₂₅N₅O₃

SMILES:

O(C)c1ccc(OC)cc1N\C(=N\C(=O)c1cc(ccc1)C)\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C23H25N5O3/c1-14-7-6-8-17(11-14)21(29)27-23(28-22-24-15(2)12-16(3)25-22)26-19-13-18(30-4)9-10-20(19)31-5/h6-13H,1-5H3,(H2,24,25,26,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3494 kcal/mol

Physical Properties
Molecular Weight: 419.485 g/mol	logS: -6.20809	SlogP: 4.13946	Reactive groups: 0

Topological Properties
Globularity: 0.0203205	Sterimol/B1: 2.92754	Sterimol/B2: 3.11948	Sterimol/B3: 3.15488
Sterimol/B4: 10.4799	Sterimol/L: 16.3301

Surface and Volume Properties
Accessible surface: 690.529	Positive charged surface: 476.749	Negative charged surface: 213.78	Volume: 401.75
Hydrophobic surface: 607.158	Hydrophilic surface: 83.371

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.