MMsINC Database Search


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MMsINC code: MMs00307037

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O(CC)c1cc(ccc1OCC)C1=NNC(=Nc2c1cc(cc2)CC)c1cccnc1

InChI:

InChI=1/C25H26N4O2/c1-4-17-9-11-21-20(14-17)24(28-29-25(27-21)19-8-7-13-26-16-19)18-10-12-22(30-5-2)23(15-18)31-6-3/h7-16H,4-6H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.85 kcal/mol

Physical Properties
Molecular Weight: 414.509 g/mol	logS: -6.36416	SlogP: 4.87527	Reactive groups: 0

Topological Properties
Globularity: 0.119296	Sterimol/B1: 2.25809	Sterimol/B2: 3.44133	Sterimol/B3: 4.51726
Sterimol/B4: 12.3438	Sterimol/L: 17.7652

Surface and Volume Properties
Accessible surface: 737.55	Positive charged surface: 517.927	Negative charged surface: 219.623	Volume: 413.75
Hydrophobic surface: 595.514	Hydrophilic surface: 142.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.