MMsINC Database Search


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MMsINC code: MMs01008376

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(CC)c1cc(ccc1OCC)C=1N=C(Nc2c(N=1)cc(cc2)C)c1ccncc1

InChI:

InChI=1/C24H24N4O2/c1-4-29-21-9-7-18(15-22(21)30-5-2)24-27-20-14-16(3)6-8-19(20)26-23(28-24)17-10-12-25-13-11-17/h6-15H,4-5H2,1-3H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.871 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -5.84894	SlogP: 5.13802	Reactive groups: 0

Topological Properties
Globularity: 0.042757	Sterimol/B1: 3.10755	Sterimol/B2: 3.99548	Sterimol/B3: 4.0529
Sterimol/B4: 9.56463	Sterimol/L: 16.9579

Surface and Volume Properties
Accessible surface: 706.758	Positive charged surface: 493.283	Negative charged surface: 213.475	Volume: 397.5
Hydrophobic surface: 597.429	Hydrophilic surface: 109.329

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.