MMsINC Database Search


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MMsINC code: MMs01007724

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(CC)c1ccccc1NC(=O)CN1N=C(c2c(cccc2)C1=O)Cc1ccncc1

InChI:

InChI=1/C24H22N4O3/c1-2-31-22-10-6-5-9-20(22)26-23(29)16-28-24(30)19-8-4-3-7-18(19)21(27-28)15-17-11-13-25-14-12-17/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)=140.028 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -5.03071	SlogP: 3.52157	Reactive groups: 0

Topological Properties
Globularity: 0.130179	Sterimol/B1: 2.27495	Sterimol/B2: 5.3175	Sterimol/B3: 7.34276
Sterimol/B4: 7.7631	Sterimol/L: 17.4022

Surface and Volume Properties
Accessible surface: 724.098	Positive charged surface: 484.297	Negative charged surface: 239.801	Volume: 398.375
Hydrophobic surface: 601.433	Hydrophilic surface: 122.665

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.