MMsINC Database Search


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MMsINC code: MMs01007692

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(C)c1ccccc1CNC(=O)CN1N=C(c2c(cccc2)C1=O)Cc1ccncc1

InChI:

InChI=1/C24H22N4O3/c1-31-22-9-5-2-6-18(22)15-26-23(29)16-28-24(30)20-8-4-3-7-19(20)21(27-28)14-17-10-12-25-13-11-17/h2-13H,14-16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.657 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -4.64754	SlogP: 3.07557	Reactive groups: 0

Topological Properties
Globularity: 0.049764	Sterimol/B1: 3.50883	Sterimol/B2: 3.67167	Sterimol/B3: 3.86203
Sterimol/B4: 9.50211	Sterimol/L: 17.6953

Surface and Volume Properties
Accessible surface: 718.288	Positive charged surface: 492.368	Negative charged surface: 225.92	Volume: 398
Hydrophobic surface: 614.332	Hydrophilic surface: 103.956

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.