MMsINC Database Search


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MMsINC code: MMs00860955

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(N(CC)CC)cc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C25H28N4O2/c1-6-28(7-2)19-12-14-20(15-13-19)29-16-21-22(24(30)27(5)25(31)26(21)4)23(29)18-10-8-17(3)9-11-18/h8-16H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2654 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -5.33794	SlogP: 4.94072	Reactive groups: 0

Topological Properties
Globularity: 0.0858412	Sterimol/B1: 2.1726	Sterimol/B2: 5.23504	Sterimol/B3: 6.62606
Sterimol/B4: 8.42178	Sterimol/L: 16.8117

Surface and Volume Properties
Accessible surface: 699.159	Positive charged surface: 497.743	Negative charged surface: 201.417	Volume: 419.75
Hydrophobic surface: 568.977	Hydrophilic surface: 130.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.