MMsINC Database Search


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MMsINC code: MMs00955071

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCc1cccnc1)CCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6554 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -2.99138	SlogP: 2.9584	Reactive groups: 0

Topological Properties
Globularity: 0.0872211	Sterimol/B1: 3.09977	Sterimol/B2: 4.67894	Sterimol/B3: 5.88537
Sterimol/B4: 7.23658	Sterimol/L: 16.784

Surface and Volume Properties
Accessible surface: 667.693	Positive charged surface: 489.105	Negative charged surface: 172.748	Volume: 372.25
Hydrophobic surface: 588.714	Hydrophilic surface: 78.979

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.