MMsINC Database Search


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MMsINC code: MMs01181218

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)Cc1ncccc1)c1cc2c(nc1)cccc2

InChI:

InChI=1/C26H22N4O/c1-29-23(15-20-9-3-5-12-25(20)29)18-30(17-22-10-6-7-13-27-22)26(31)21-14-19-8-2-4-11-24(19)28-16-21/h2-16H,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.917 kcal/mol

Physical Properties
Molecular Weight: 406.489 g/mol	logS: -4.78097	SlogP: 5.8561	Reactive groups: 0

Topological Properties
Globularity: 0.0708541	Sterimol/B1: 2.70345	Sterimol/B2: 4.87749	Sterimol/B3: 7.32092
Sterimol/B4: 7.42129	Sterimol/L: 17.1148

Surface and Volume Properties
Accessible surface: 676.431	Positive charged surface: 400.994	Negative charged surface: 263.584	Volume: 397.375
Hydrophobic surface: 613.89	Hydrophilic surface: 62.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.