MMsINC Database Search


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MMsINC code: MMs00955067

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCc1ncccc1)CCOC

InChI:

InChI=1/C22H22N4O3/c1-25-18-9-4-3-8-16(18)19-17(14-26(11-12-29-2)22(28)20(19)25)21(27)24-13-15-7-5-6-10-23-15/h3-10,14H,11-13H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.452 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -3.1443	SlogP: 2.9584	Reactive groups: 0

Topological Properties
Globularity: 0.0884358	Sterimol/B1: 3.53832	Sterimol/B2: 4.76075	Sterimol/B3: 5.88903
Sterimol/B4: 7.24397	Sterimol/L: 16.7931

Surface and Volume Properties
Accessible surface: 673.645	Positive charged surface: 482.352	Negative charged surface: 185.453	Volume: 372.375
Hydrophobic surface: 597.4	Hydrophilic surface: 76.245

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.