MMsINC Database Search


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MMsINC code: MMs02798613

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)CC(=O)Nc1ccc(cc1)Cc1ccncc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.04 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.14926	SlogP: 3.88097	Reactive groups: 0

Topological Properties
Globularity: 0.0370698	Sterimol/B1: 2.49241	Sterimol/B2: 3.68831	Sterimol/B3: 4.13992
Sterimol/B4: 8.84434	Sterimol/L: 19.9023

Surface and Volume Properties
Accessible surface: 688.654	Positive charged surface: 464.109	Negative charged surface: 224.546	Volume: 389.5
Hydrophobic surface: 575.768	Hydrophilic surface: 112.886

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.