MMsINC Database Search


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MMsINC code: MMs02613599

Type: Neutral
Formula: C₂₆H₂₄N₄O

SMILES:

O1CCN(CC1)c1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C26H24N4O/c1-19-7-9-20(10-8-19)22-15-23(18-27-17-22)24-16-25(30-11-13-31-14-12-30)29-26(28-24)21-5-3-2-4-6-21/h2-10,15-18H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.405 kcal/mol

Physical Properties
Molecular Weight: 408.505 g/mol	logS: -7.54089	SlogP: 5.01762	Reactive groups: 0

Topological Properties
Globularity: 0.0116158	Sterimol/B1: 3.03759	Sterimol/B2: 3.06407	Sterimol/B3: 6.19911
Sterimol/B4: 7.4256	Sterimol/L: 19.4097

Surface and Volume Properties
Accessible surface: 707.198	Positive charged surface: 443.279	Negative charged surface: 242.396	Volume: 408.125
Hydrophobic surface: 639.497	Hydrophilic surface: 67.701

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.