MMsINC Database Search


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MMsINC code: MMs01190639

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O=C1N(c2ccccc2CC)C(=O)N(c2c1cccc2)CC(=O)NCc1ncccc1

InChI:

InChI=1/C24H22N4O3/c1-2-17-9-3-5-12-20(17)28-23(30)19-11-4-6-13-21(19)27(24(28)31)16-22(29)26-15-18-10-7-8-14-25-18/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)=116.835 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -5.06072	SlogP: 3.81357	Reactive groups: 0

Topological Properties
Globularity: 0.0978829	Sterimol/B1: 2.39489	Sterimol/B2: 4.98873	Sterimol/B3: 6.76547
Sterimol/B4: 7.59847	Sterimol/L: 17.7777

Surface and Volume Properties
Accessible surface: 683.257	Positive charged surface: 419.218	Negative charged surface: 264.04	Volume: 393.125
Hydrophobic surface: 566.274	Hydrophilic surface: 116.983

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.