MMsINC Database Search


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MMsINC code: MMs00695210

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=N/N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C24H26N4O2/c1-29-23-17-21(10-11-22(23)30-19-20-7-3-2-4-8-20)18-26-28-15-13-27(14-16-28)24-9-5-6-12-25-24/h2-12,17-18H,13-16,19H2,1H3/b26-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=245.409 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -4.051	SlogP: 4.0917	Reactive groups: 0

Topological Properties
Globularity: 0.075492	Sterimol/B1: 2.18279	Sterimol/B2: 2.48287	Sterimol/B3: 5.14257
Sterimol/B4: 9.75023	Sterimol/L: 18.4406

Surface and Volume Properties
Accessible surface: 711.87	Positive charged surface: 516.861	Negative charged surface: 195.008	Volume: 402.375
Hydrophobic surface: 640.166	Hydrophilic surface: 71.704

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.