MMsINC Database Search


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MMsINC code: MMs01964072

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)CC(C)C)Cn1ccnc1

InChI:

InChI=1/C23H25N5O2/c1-16(2)13-28-21-9-6-18(25-23(29)17-4-7-19(30-3)8-5-17)12-20(21)26-22(28)14-27-11-10-24-15-27/h4-12,15-16H,13-14H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5558 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -4.54766	SlogP: 4.7308	Reactive groups: 0

Topological Properties
Globularity: 0.0249096	Sterimol/B1: 2.3013	Sterimol/B2: 2.89494	Sterimol/B3: 4.08077
Sterimol/B4: 9.92336	Sterimol/L: 19.787

Surface and Volume Properties
Accessible surface: 695.754	Positive charged surface: 477.082	Negative charged surface: 218.672	Volume: 399.875
Hydrophobic surface: 546.677	Hydrophilic surface: 149.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.