MMsINC Database Search


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MMsINC code: MMs01060921

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1N(C=Cc2nc(C)c(cc12)C(=O)Nc1cc(ccc1)CC)Cc1cccnc1

InChI:

InChI=1/C24H22N4O2/c1-3-17-6-4-8-19(12-17)27-23(29)20-13-21-22(26-16(20)2)9-11-28(24(21)30)15-18-7-5-10-25-14-18/h4-14H,3,15H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.465 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -4.49705	SlogP: 4.49279	Reactive groups: 0

Topological Properties
Globularity: 0.0657721	Sterimol/B1: 2.1197	Sterimol/B2: 3.08437	Sterimol/B3: 6.11228
Sterimol/B4: 8.5803	Sterimol/L: 18.3407

Surface and Volume Properties
Accessible surface: 684.934	Positive charged surface: 447.676	Negative charged surface: 237.258	Volume: 387.5
Hydrophobic surface: 566.614	Hydrophilic surface: 118.32

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.