MMsINC Database Search


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MMsINC code: MMs00998225

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(NC(=O)C)cc1)-c1ccccc1)C

InChI:

InChI=1/C22H20N4O3/c1-14(27)23-16-9-11-17(12-10-16)26-13-18-19(20(26)15-7-5-4-6-8-15)21(28)25(3)22(29)24(18)2/h4-13H,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6007 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -4.49164	SlogP: 3.7445	Reactive groups: 0

Topological Properties
Globularity: 0.0368339	Sterimol/B1: 3.03754	Sterimol/B2: 3.3583	Sterimol/B3: 4.55451
Sterimol/B4: 8.2391	Sterimol/L: 17.832

Surface and Volume Properties
Accessible surface: 635.908	Positive charged surface: 425.278	Negative charged surface: 210.63	Volume: 365.75
Hydrophobic surface: 510.397	Hydrophilic surface: 125.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.