MMsINC Database Search


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MMsINC code: MMs01214960

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc(C)c1C)-c1cc(ccc1)C

InChI:

InChI=1/C25H28N4O2/c1-17-6-5-7-21(16-17)23-26-19(3)18(2)24(27-23)28-12-14-29(15-13-28)25(30)20-8-10-22(31-4)11-9-20/h5-11,16H,12-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.971 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -6.19355	SlogP: 4.03986	Reactive groups: 0

Topological Properties
Globularity: 0.105306	Sterimol/B1: 3.21002	Sterimol/B2: 4.04637	Sterimol/B3: 5.45905
Sterimol/B4: 9.23121	Sterimol/L: 18.6136

Surface and Volume Properties
Accessible surface: 726.281	Positive charged surface: 496.021	Negative charged surface: 224.856	Volume: 416.375
Hydrophobic surface: 657.97	Hydrophilic surface: 68.311

Pharmacophoric Properties
Hydrogen bond donors: 0	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.