MMsINC Database Search


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MMsINC code: MMs02729593

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc(C)c1Cc1ccccc1)C

InChI:

InChI=1/C25H28N4O2/c1-18-23(17-20-7-5-4-6-8-20)24(27-19(2)26-18)28-13-15-29(16-14-28)25(30)21-9-11-22(31-3)12-10-21/h4-12H,13-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.092 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -4.66872	SlogP: 3.65521	Reactive groups: 0

Topological Properties
Globularity: 0.130753	Sterimol/B1: 2.45472	Sterimol/B2: 5.11238	Sterimol/B3: 6.47281
Sterimol/B4: 7.11853	Sterimol/L: 18.4507

Surface and Volume Properties
Accessible surface: 696.957	Positive charged surface: 478.094	Negative charged surface: 218.863	Volume: 417
Hydrophobic surface: 622.371	Hydrophilic surface: 74.586

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.