MMsINC Database Search


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MMsINC code: MMs01205613

Type: Neutral
Formula: C₂₃H₂₇N₅O

SMILES:

O=C(NC(C)(C)C)N1CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H27N5O/c1-23(2,3)26-22(29)28-15-13-27(14-16-28)21-18-11-7-8-12-19(18)24-20(25-21)17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.24 kcal/mol

Physical Properties
Molecular Weight: 389.503 g/mol	logS: -6.09702	SlogP: 3.9269	Reactive groups: 0

Topological Properties
Globularity: 0.0577254	Sterimol/B1: 3.51023	Sterimol/B2: 4.11292	Sterimol/B3: 6.37865
Sterimol/B4: 7.75024	Sterimol/L: 16.6985

Surface and Volume Properties
Accessible surface: 682.873	Positive charged surface: 453.593	Negative charged surface: 219.996	Volume: 391.25
Hydrophobic surface: 576.109	Hydrophilic surface: 106.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.