MMsINC Database Search


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MMsINC code: MMs00964399

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C24H22N4O2/c1-2-30-19-11-9-18(10-12-19)27-23-14-21(20-7-3-4-8-22(20)28-23)24(29)26-16-17-6-5-13-25-15-17/h3-15H,2,16H2,1H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.812 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -4.93848	SlogP: 4.9685	Reactive groups: 0

Topological Properties
Globularity: 0.0266862	Sterimol/B1: 3.52624	Sterimol/B2: 3.78169	Sterimol/B3: 4.77848
Sterimol/B4: 9.03564	Sterimol/L: 19.7158

Surface and Volume Properties
Accessible surface: 710.551	Positive charged surface: 463.313	Negative charged surface: 241.012	Volume: 387
Hydrophobic surface: 587.147	Hydrophilic surface: 123.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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.