MMsINC Database Search


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MMsINC code: MMs02770203

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O(CC(=O)N\N=C\c1cc(n(c1C)-c1ccccc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C24H22N4O2/c1-17-14-20(18(2)28(17)21-10-4-3-5-11-21)15-26-27-23(29)16-30-22-12-6-8-19-9-7-13-25-24(19)22/h3-15H,16H2,1-2H3,(H,27,29)/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.767 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -4.99138	SlogP: 4.17144	Reactive groups: 0

Topological Properties
Globularity: 0.0140014	Sterimol/B1: 2.96217	Sterimol/B2: 3.31811	Sterimol/B3: 3.52634
Sterimol/B4: 7.64765	Sterimol/L: 20.4874

Surface and Volume Properties
Accessible surface: 714.196	Positive charged surface: 442.783	Negative charged surface: 265.877	Volume: 391.875
Hydrophobic surface: 603.87	Hydrophilic surface: 110.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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.