MMsINC Database Search


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MMsINC code: MMs01418043

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O=C(NC(CC)(C)C)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C26H28N4O/c1-6-26(4,5)28-25(31)21-16-22(19-10-8-7-9-11-19)27-24-23(21)18(3)29-30(24)20-14-12-17(2)13-15-20/h7-16H,6H2,1-5H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.928 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -7.87641	SlogP: 5.62274	Reactive groups: 0

Topological Properties
Globularity: 0.0324741	Sterimol/B1: 2.66553	Sterimol/B2: 4.29034	Sterimol/B3: 5.67275
Sterimol/B4: 8.54876	Sterimol/L: 19.1417

Surface and Volume Properties
Accessible surface: 719.387	Positive charged surface: 426.644	Negative charged surface: 281.601	Volume: 422.75
Hydrophobic surface: 630.466	Hydrophilic surface: 88.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.